methyl 4-[[(3S)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]-3-methylbenzoate

C20H21ClN2O3 — CID 125172606

IUPACmethyl 4-[[(3S)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CC[C@@H](c3ccccc3Cl)C2)c(C)c1
InChIInChI=1S/C20H21ClN2O3/c1-13-11-14(19(24)26-2)7-8-18(13)22-20(25)23-10-9-15(12-23)16-5-3-4-6-17(16)21/h3-8,11,15H,9-10,12H2,1-2H3,(H,22,25)/t15-/m1/s1
InChIKeyYTBDMPNOCYLQGY-OAHLLOKOSA-N
MW372.85 g/mol
LogP4.46
Rot. Bonds3

About methyl 4-[[(3S)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]-3-methylbenzoate

methyl 4-[[(3S)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]-3-methylbenzoate (PubChem CID 125172606) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is methyl 4-[[(3S)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[(3S)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]-3-methylbenzoate
PubChem CID125172606
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Namemethyl 4-[[(3S)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CC[C@@H](c3ccccc3Cl)C2)c(C)c1
InChIInChI=1S/C20H21ClN2O3/c1-13-11-14(19(24)26-2)7-8-18(13)22-20(25)23-10-9-15(12-23)16-5-3-4-6-17(16)21/h3-8,11,15H,9-10,12H2,1-2H3,(H,22,25)/t15-/m1/s1
InChIKeyYTBDMPNOCYLQGY-OAHLLOKOSA-N
XLogP4.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[[(3S)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]-3-methylbenzoate with MolForge

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Related Compounds

methyl 4-[[(3R)-3-(diethylcarbamoyl)piperidine-1-carbonyl]amino]-3-methylbenzoate
CID 97284330
methyl 3-methyl-4-[[(3R)-3-propoxypiperidine-1-carbonyl]amino]benzoate
CID 95198757
1-[(5-methoxycarbonyl-2-methylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122074107
(3S)-N-[2-chloro-4-(methylcarbamoyl)phenyl]-3-phenylpyrrolidine-1-carboxamide
CID 97062321
(3R)-N-[2-chloro-4-(methylcarbamoyl)phenyl]-3-phenylpyrrolidine-1-carboxamide
CID 97062320
[(3R)-3-(2-chlorophenyl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 97139854
methyl 3-chloro-4-[[3-(propoxymethyl)pyrrolidine-1-carbonyl]amino]benzoate
CID 72914454
4-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-3-methylbenzoic acid
CID 114679455
methyl 4-methyl-3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 72889185
1-[[2-(dimethylamino)-4-methoxycarbonylphenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122091288
N-(4-carbamoyl-2-methylphenyl)azocane-1-carboxamide
CID 74244825
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]-3-methylbenzoate?
The IUPAC name of methyl 4-[[(3S)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]-3-methylbenzoate (CID 125172606) is methyl 4-[[(3S)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[[(3S)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[[(3S)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]-3-methylbenzoate is COC(=O)c1ccc(NC(=O)N2CC[C@@H](c3ccccc3Cl)C2)c(C)c1.
What is the InChIKey of methyl 4-[[(3S)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]-3-methylbenzoate?
The InChIKey is YTBDMPNOCYLQGY-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-13-11-14(19(24)26-2)7-8-18(13)22-20(25)23-10-9-15(12-23)16-5-3-4-6-17(16)21/h3-8,11,15H,9-10,12H2,1-2H3,(H,22,25)/t15-/m1/s1.
What are the key properties of methyl 4-[[(3S)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]-3-methylbenzoate?
methyl 4-[[(3S)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]-3-methylbenzoate has a molecular weight of 372.85 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S)-3-(2-chlorophenyl)pyrrolidine-1-carbonyl]amino]-3-methylbenzoate is sourced from PubChem (CID 125172606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).