ChemFOnt: Showing chemical card for [(2-hydroxypyrrolidin-1-yl)methyl]carbamic acid (CFc000125834)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:48 UTC

Chemfont ID

CFc000125834

Molecule Identification

Common Name

[(2-hydroxypyrrolidin-1-yl)methyl]carbamic acid

Definition

[(2-hydroxypyrrolidin-1-yl)methyl]carbamic acid belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review a significant number of articles have been published on [(2-hydroxypyrrolidin-1-yl)methyl]carbamic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(2-Hydroxypyrrolidin-1-yl)methyl]carbamate	Generator

Chemical Formula

C₆H₁₂N₂O₃

Average Molecular Weight

160.173

Monoisotopic Molecular Weight

160.084792254

IUPAC Name

[(2-hydroxypyrrolidin-1-yl)methyl]carbamic acid

Traditional Name

(2-hydroxypyrrolidin-1-yl)methylcarbamic acid

CAS Registry Number

Not Available

SMILES

OC1CCCN1CNC(O)=O

InChI Identifier

InChI=1S/C6H12N2O3/c9-5-2-1-3-8(5)4-7-6(10)11/h5,7,9H,1-4H2,(H,10,11)

InChI Key

HYKWFLRABWWUCI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine 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

N-alkylpyrrolidines

Direct Parent

N-alkylpyrrolidines

Alternative Parents

Substituents

N-alkylpyrrolidine
Carbamic acid
Carbamic acid derivative
Hemiaminal
Carbonic acid derivative
Alkanolamine
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145425)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	175 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-2.6	ChemAxon
logS	0.04	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	6.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	72.8 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	37.73 m³·mol⁻¹	ChemAxon
Polarizability	15.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0145425

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for [(2-hydroxypyrrolidin-1-yl)methyl]carbamic acid (CFc000125834)

MOL for CFc000125834 ([(2-hydroxypyrrolidin-1-yl)methyl]carbamic acid)

3D MOL for CFc000125834 ([(2-hydroxypyrrolidin-1-yl)methyl]carbamic acid)

3D SDF for CFc000125834 ([(2-hydroxypyrrolidin-1-yl)methyl]carbamic acid)

3D-SDF for CFc000125834 ([(2-hydroxypyrrolidin-1-yl)methyl]carbamic acid)

PDB for CFc000125834 ([(2-hydroxypyrrolidin-1-yl)methyl]carbamic acid)

3D PDB for CFc000125834 ([(2-hydroxypyrrolidin-1-yl)methyl]carbamic acid)

SMILES for CFc000125834 ([(2-hydroxypyrrolidin-1-yl)methyl]carbamic acid)

INCHI for CFc000125834 ([(2-hydroxypyrrolidin-1-yl)methyl]carbamic acid)

Structure for CFc000125834 ([(2-hydroxypyrrolidin-1-yl)methyl]carbamic acid)

3D Structure for CFc000125834 ([(2-hydroxypyrrolidin-1-yl)methyl]carbamic acid)