(3S)-1-[(4-chloro-2-methylphenyl)methyl]pyrrolidine-3-carboxamide

C13H17ClN2O — CID 99638888

IUPAC(3S)-1-[(4-chloro-2-methylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCc1cc(Cl)ccc1CN1CC[C@H](C(N)=O)C1
InChIInChI=1S/C13H17ClN2O/c1-9-6-12(14)3-2-10(9)7-16-5-4-11(8-16)13(15)17/h2-3,6,11H,4-5,7-8H2,1H3,(H2,15,17)/t11-/m0/s1
InChIKeyIVLUNOPTXNRKMT-NSHDSACASA-N
MW252.74 g/mol
LogP1.96
Rot. Bonds3

About (3S)-1-[(4-chloro-2-methylphenyl)methyl]pyrrolidine-3-carboxamide

(3S)-1-[(4-chloro-2-methylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 99638888) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is (3S)-1-[(4-chloro-2-methylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(4-chloro-2-methylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID99638888
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name(3S)-1-[(4-chloro-2-methylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCc1cc(Cl)ccc1CN1CC[C@H](C(N)=O)C1
InChIInChI=1S/C13H17ClN2O/c1-9-6-12(14)3-2-10(9)7-16-5-4-11(8-16)13(15)17/h2-3,6,11H,4-5,7-8H2,1H3,(H2,15,17)/t11-/m0/s1
InChIKeyIVLUNOPTXNRKMT-NSHDSACASA-N
XLogP1.96
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-1-[(4-chloro-2-methylphenyl)methyl]pyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904832
N-(2-aminoethyl)-1-[(4-chloro-2-methylphenyl)methyl]piperidine-3-carboxamide
CID 104869329
1-[(3,5-dichloro-2-methoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 75438342
1-[(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 9443435
1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide
CID 114481694
2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]acetic acid
CID 114075996
(3S)-1-[(2,5-dichloro-4-methoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 97332108
2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-4-yl]-N-methylacetamide
CID 91648633
1-[[2-(aminomethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 114081799
2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728637
1-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperidine-3-carboxamide
CID 43228705
(3R)-1-[2-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide
CID 118058321

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-chloro-2-methylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[(4-chloro-2-methylphenyl)methyl]pyrrolidine-3-carboxamide (CID 99638888) is (3S)-1-[(4-chloro-2-methylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(4-chloro-2-methylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(4-chloro-2-methylphenyl)methyl]pyrrolidine-3-carboxamide is Cc1cc(Cl)ccc1CN1CC[C@H](C(N)=O)C1.
What is the InChIKey of (3S)-1-[(4-chloro-2-methylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is IVLUNOPTXNRKMT-NSHDSACASA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-9-6-12(14)3-2-10(9)7-16-5-4-11(8-16)13(15)17/h2-3,6,11H,4-5,7-8H2,1H3,(H2,15,17)/t11-/m0/s1.
What are the key properties of (3S)-1-[(4-chloro-2-methylphenyl)methyl]pyrrolidine-3-carboxamide?
(3S)-1-[(4-chloro-2-methylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 252.74 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-chloro-2-methylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 99638888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).