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Showing chemical card for Pyrrolidine (CFc000012825)
Record Information
Version
1.0
Creation Date
2022-08-28 10:25:12 UTC
Update Date
2022-09-13 19:01:01 UTC
Chemfont ID
CFc000012825
Molecule Identification
Common Name
Pyrrolidine
Definition
1434
Structure
MOL
SDF
PDB
SMILES
InChI
×
MOL for CFc000012825 (Pyrrolidine)
×
3D MOL for CFc000012825 (Pyrrolidine)
×
3D SDF for CFc000012825 (Pyrrolidine)
×
3D-SDF for CFc000012825 (Pyrrolidine)
×
PDB for CFc000012825 (Pyrrolidine)
×
3D PDB for CFc000012825 (Pyrrolidine)
×
SMILES for CFc000012825 (Pyrrolidine)
C1CCNC1
×
INCHI for CFc000012825 (Pyrrolidine)
InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
×
Structure for CFc000012825 (Pyrrolidine)
×
3D Structure for CFc000012825 (Pyrrolidine)
Synonyms
Value
Source
1-Azacyclopentane
ChEBI
Azacyclopentane
ChEBI
Azolidine
ChEBI
Butylenimine
ChEBI
Perhydropyrrole
ChEBI
Prolamine
ChEBI
Tetrahydropyrrole
ChEBI
Tetramethylenimine
ChEBI
FEMA 3523
HMDB
Pyrrolidine hydrochloride
HMDB
Chemical Formula
C
4
H
9
N
Average Molecular Weight
71.121
Monoisotopic Molecular Weight
71.073499293
IUPAC Name
pyrrolidine
Traditional Name
pyrrolidine
CAS Registry Number
123-75-1
SMILES
C1CCNC1
InChI Identifier
InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2
InChI Key
RWRDLPDLKQPQOW-UHFFFAOYSA-N
Chemical Taxonomy
Description
Belongs to the class of organic compounds known as pyrrolidines. Pyrrolidines are compounds containing a pyrrolidine ring, which is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrrolidines
Sub Class
Not Available
Direct Parent
Pyrrolidines
Alternative Parents
Dialkylamines
Azacyclic compounds
Organopnictogen compounds
Hydrocarbon derivatives
Substituents
Pyrrolidine
Azacycle
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic heteromonocyclic compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
pyrrolidines (
CHEBI:33135
)
azacycloalkane (
CHEBI:33135
)
saturated organic heteromonocyclic parent (
CHEBI:33135
)
Functional Ontology
Physiological effect
Organoleptic effect
Odor
Alkaline
Animal
Ammoniacal
Egg
Amine
Disposition
Biological location
Cellular substructure
Extracellular
(HMDB:
HMDB0031641
)
Cytoplasm
(HMDB:
HMDB0031641
)
Source
Exogenous
Exogenous
(HMDB:
HMDB0031641
)
Food
Beverage
Fermented beverage
Grape wine
(FooDB:
FOOD00612
)
Alcoholic beverage
Alcoholic beverages
(FooDB:
FOOD00854
)
Fruit
Pome
Apple
(FooDB:
FOOD00105
)
Berry
Common grape
(FooDB:
FOOD00204
)
Cereal and cereal product
Cereal
Barley
(FooDB:
FOOD00088
)
Corn
(FooDB:
FOOD00205
)
Cereal product
Breakfast cereal
(FooDB:
FOOD00270
)
Cereals and cereal products
(FooDB:
FOOD00858
)
Vegetable
Root vegetable
Carrot
(FooDB:
FOOD00245
)
Wild carrot
(FooDB:
FOOD00072
)
Root vegetables
(FooDB:
FOOD00873
)
Fruit vegetable
Pepper
(FooDB:
FOOD00040
)
Green bell pepper
(FooDB:
FOOD00877
)
Yellow bell pepper
(FooDB:
FOOD00878
)
Red bell pepper
(FooDB:
FOOD00880
)
Orange bell pepper
(FooDB:
FOOD00879
)
Leaf vegetable
Spinach
(FooDB:
FOOD00178
)
Green vegetables
(FooDB:
FOOD00872
)
Herb and spice
Spice
Wild celery
(FooDB:
FOOD00015
)
Pepper (Spice)
(FooDB:
FOOD00139
)
Opium poppy
(FooDB:
FOOD00438
)
Coffee and coffee product
Coffee
Arabica coffee
(FooDB:
FOOD00059
)
Robusta coffee
(FooDB:
FOOD00060
)
Coffee and coffee products
(FooDB:
FOOD00861
)
Aquatic origin
Fish
Fishes
(FooDB:
FOOD00865
)
Milk and milk product
Milk and milk products
(FooDB:
FOOD00863
)
Endogenous
Endogenous
(HMDB:
HMDB0031641
)
Show more...
Process
Not Available
Role
Industrial application
Fragrance
(HMDB:
HMDB0031641
)
Physical Properties
Predicted Properties
Property
Value
Source
Water Solubility
291 g/L
ALOGPS
logP
0.16
ALOGPS
logP
0.21
ChemAxon
logS
0.61
ALOGPS
pKa (Strongest Basic)
11.4
ChemAxon
Physiological Charge
1
ChemAxon
Hydrogen Acceptor Count
1
ChemAxon
Hydrogen Donor Count
1
ChemAxon
Polar Surface Area
12.03 Ų
ChemAxon
Rotatable Bond Count
0
ChemAxon
Refractivity
22.23 m³·mol⁻¹
ChemAxon
Polarizability
8.58 ų
ChemAxon
Number of Rings
1
ChemAxon
Bioavailability
Yes
ChemAxon
Rule of Five
Yes
ChemAxon
Ghose Filter
No
ChemAxon
Veber's Rule
Yes
ChemAxon
MDDR-like Rule
No
ChemAxon
External Links
HMDB ID
HMDB0031641
DrugBank ID
Not Available
Phenol Explorer Compound ID
Not Available
FooDB ID
FDB007401
KNApSAcK ID
C00002037
Chemspider ID
29008
KEGG Compound ID
Not Available
BioCyc ID
Not Available
BiGG ID
Not Available
Wikipedia Link
Pyrrolidine
METLIN ID
Not Available
PubChem Compound
31268
PDB ID
Not Available
ChEBI ID
33135
Food Biomarker Ontology
Not Available
References
Synthesis Reference
Not Available
