(3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid

C18H22ClN3O2 — CID 68802581

IUPAC(3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid
SMILESN#Cc1ccc(N(CC2CCCC2)[C@H]2CCN(C(=O)O)C2)cc1Cl
InChIInChI=1S/C18H22ClN3O2/c19-17-9-15(6-5-14(17)10-20)22(11-13-3-1-2-4-13)16-7-8-21(12-16)18(23)24/h5-6,9,13,16H,1-4,7-8,11-12H2,(H,23,24)/t16-/m0/s1
InChIKeyONGZLYXORFEMPM-INIZCTEOSA-N
MW347.85 g/mol
LogP3.96
Rot. Bonds4

About (3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid

(3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid (PubChem CID 68802581) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is (3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid
PubChem CID68802581
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Name(3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid
SMILESN#Cc1ccc(N(CC2CCCC2)[C@H]2CCN(C(=O)O)C2)cc1Cl
InChIInChI=1S/C18H22ClN3O2/c19-17-9-15(6-5-14(17)10-20)22(11-13-3-1-2-4-13)16-7-8-21(12-16)18(23)24/h5-6,9,13,16H,1-4,7-8,11-12H2,(H,23,24)/t16-/m0/s1
InChIKeyONGZLYXORFEMPM-INIZCTEOSA-N
XLogP3.96
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-2-chloro-4-((2-chlorobenzyl)(1-(cyanomethyl)pyrrolidin-3-yl)amino)benzonitrile
CID 44517750
(S)-2-chloro-4-((2-chlorobenzyl)(1-isopropyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 44517777
(S)-2-chloro-4-((2-chlorobenzyl)(1-methyl-5-oxopyrrolidin-3-yl)amino)benzonitrile
CID 45271113
(S)-methyl 3-((3-chloro-4-cyanophenyl)(2-chlorobenzyl)amino)pyrrolidine-1-carboxylate
CID 46224692
(S)-methyl 3-((3-chloro-4-cyanophenyl)(2,3-difluorobenzyl)amino)pyrrolidine-1-carboxylate
CID 24990122
(S)-2-chloro-4-((2-chlorobenzyl)(1-methylpyrrolidin-3-yl)amino)benzonitrile
CID 44517745
2-Chloro-4-[[(3S)-1-methyl-5-oxo-3-pyrrolidinyl](phenylmethyl)amino]benzonitrile
CID 45268599
(S)-4-(butyl(1-methylpyrrolidin-3-yl)amino)-2-chlorobenzonitrile
CID 45269477
(S)-2-chloro-4-((cyclohexylmethyl)(1-methylpyrrolidin-3-yl)amino)benzonitrile
CID 45270312
(S)-4-(benzyl(1-methylpyrrolidin-3-yl)amino)-2-chlorobenzonitrile
CID 45271140
(S)-2-chloro-4-((2-chlorobenzyl)(1-isopropylpyrrolidin-3-yl)amino)benzonitrile
CID 45271152
(S)-2-chloro-4-((1-methylpyrrolidin-3-yl)(propyl)amino)benzonitrile
CID 45268636

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid (CID 68802581) is (3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid is N#Cc1ccc(N(CC2CCCC2)[C@H]2CCN(C(=O)O)C2)cc1Cl.
What is the InChIKey of (3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid?
The InChIKey is ONGZLYXORFEMPM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c19-17-9-15(6-5-14(17)10-20)22(11-13-3-1-2-4-13)16-7-8-21(12-16)18(23)24/h5-6,9,13,16H,1-4,7-8,11-12H2,(H,23,24)/t16-/m0/s1.
What are the key properties of (3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid?
(3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid has a molecular weight of 347.85 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-chloro-4-cyano-N-(cyclopentylmethyl)anilino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68802581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).