ChemFOnt: Showing chemical card for (2S)-1-[2-(2-Adamantylamino)acetyl]pyrrolidine-2-carbonitrile (CFc000229600)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:27 UTC

Chemfont ID

CFc000229600

Molecule Identification

Common Name

(2S)-1-[2-(2-Adamantylamino)acetyl]pyrrolidine-2-carbonitrile

Definition

(2S)-1-[2-(2-Adamantylamino)acetyl]pyrrolidine-2-carbonitrile belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on (2S)-1-[2-(2-Adamantylamino)acetyl]pyrrolidine-2-carbonitrile.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₂₅N₃O

Average Molecular Weight

287.407

Monoisotopic Molecular Weight

287.199762437

IUPAC Name

1-{2-[(adamantan-2-yl)amino]acetyl}pyrrolidine-2-carbonitrile

Traditional Name

1-[2-(adamantan-2-ylamino)acetyl]pyrrolidine-2-carbonitrile

CAS Registry Number

Not Available

SMILES

O=C(CNC1C2CC3CC(C2)CC1C3)N1CCCC1C#N

InChI Identifier

InChI=1S/C17H25N3O/c18-9-15-2-1-3-20(15)16(21)10-19-17-13-5-11-4-12(7-13)8-14(17)6-11/h11-15,17,19H,1-8,10H2

InChI Key

HKBSINOBYAPKIH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
N-acylpyrrolidine
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Tertiary amine
Secondary aliphatic amine
Carbonitrile
Nitrile
Secondary amine
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Amine
Organic nitrogen compound
Cyanide
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.13 g/L	ALOGPS
logP	2.11	ALOGPS
logP	1.26	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	9.58	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	56.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	80.19 m³·mol⁻¹	ChemAxon
Polarizability	32.54 Å³	ChemAxon
Number of Rings	4	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

HMDB0250066

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

57583870

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-1-[2-(2-Adamantylamino)acetyl]pyrrolidine-2-carbonitrile (CFc000229600)

MOL for CFc000229600 ((2S)-1-[2-(2-Adamantylamino)acetyl]pyrrolidine-2-carbonitrile)

3D MOL for CFc000229600 ((2S)-1-[2-(2-Adamantylamino)acetyl]pyrrolidine-2-carbonitrile)

3D SDF for CFc000229600 ((2S)-1-[2-(2-Adamantylamino)acetyl]pyrrolidine-2-carbonitrile)

3D-SDF for CFc000229600 ((2S)-1-[2-(2-Adamantylamino)acetyl]pyrrolidine-2-carbonitrile)

PDB for CFc000229600 ((2S)-1-[2-(2-Adamantylamino)acetyl]pyrrolidine-2-carbonitrile)

3D PDB for CFc000229600 ((2S)-1-[2-(2-Adamantylamino)acetyl]pyrrolidine-2-carbonitrile)

SMILES for CFc000229600 ((2S)-1-[2-(2-Adamantylamino)acetyl]pyrrolidine-2-carbonitrile)

INCHI for CFc000229600 ((2S)-1-[2-(2-Adamantylamino)acetyl]pyrrolidine-2-carbonitrile)

Structure for CFc000229600 ((2S)-1-[2-(2-Adamantylamino)acetyl]pyrrolidine-2-carbonitrile)

3D Structure for CFc000229600 ((2S)-1-[2-(2-Adamantylamino)acetyl]pyrrolidine-2-carbonitrile)