ChemFOnt: Showing chemical card for N-(3-Aminopropyl)-N-methylcarbamic acid tert-butyl ester (CFc000224216)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:30 UTC

Chemfont ID

CFc000224216

Molecule Identification

Common Name

N-(3-Aminopropyl)-N-methylcarbamic acid tert-butyl ester

Definition

N-(3-Aminopropyl)-N-methylcarbamic acid tert-butyl ester belongs to the class of organic compounds known as carbamate esters. Carbamate esters are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids. Based on a literature review very few articles have been published on N-(3-Aminopropyl)-N-methylcarbamic acid tert-butyl ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(3-Aminopropyl)-N-methylcarbamate tert-butyl ester	Generator

Chemical Formula

C₉H₂₀N₂O₂

Average Molecular Weight

188.271

Monoisotopic Molecular Weight

188.152477892

IUPAC Name

tert-butyl N-(3-aminopropyl)-N-methylcarbamate

Traditional Name

tert-butyl N-(3-aminopropyl)-N-methylcarbamate

CAS Registry Number

Not Available

SMILES

CN(CCCN)C(=O)OC(C)(C)C

InChI Identifier

InChI=1S/C9H20N2O2/c1-9(2,3)13-8(12)11(4)7-5-6-10/h5-7,10H2,1-4H3

InChI Key

PNQYAMWGTGWJDW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbamate esters. Carbamate esters are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Carbamate esters

Alternative Parents

Substituents

Carbamic acid ester
Carbonic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	84.6 g/L	ALOGPS
logP	0.4	ALOGPS
logP	0.35	ChemAxon
logS	-0.35	ALOGPS
pKa (Strongest Basic)	9.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.56 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	52.5 m³·mol⁻¹	ChemAxon
Polarizability	21.61 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244680

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2037307

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2756543

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-(3-Aminopropyl)-N-methylcarbamic acid tert-butyl ester (CFc000224216)

MOL for CFc000224216 (N-(3-Aminopropyl)-N-methylcarbamic acid tert-butyl ester)

3D MOL for CFc000224216 (N-(3-Aminopropyl)-N-methylcarbamic acid tert-butyl ester)

3D SDF for CFc000224216 (N-(3-Aminopropyl)-N-methylcarbamic acid tert-butyl ester)

3D-SDF for CFc000224216 (N-(3-Aminopropyl)-N-methylcarbamic acid tert-butyl ester)

PDB for CFc000224216 (N-(3-Aminopropyl)-N-methylcarbamic acid tert-butyl ester)

3D PDB for CFc000224216 (N-(3-Aminopropyl)-N-methylcarbamic acid tert-butyl ester)

SMILES for CFc000224216 (N-(3-Aminopropyl)-N-methylcarbamic acid tert-butyl ester)

INCHI for CFc000224216 (N-(3-Aminopropyl)-N-methylcarbamic acid tert-butyl ester)

Structure for CFc000224216 (N-(3-Aminopropyl)-N-methylcarbamic acid tert-butyl ester)

3D Structure for CFc000224216 (N-(3-Aminopropyl)-N-methylcarbamic acid tert-butyl ester)