methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylate

C15H16ClN3O4 — CID 59754287

IUPACmethyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](O)CCN1C(=O)Nc1ccc(C#N)c(Cl)c1C
InChIInChI=1S/C15H16ClN3O4/c1-8-10(4-3-9(7-17)12(8)16)18-15(22)19-6-5-11(20)13(19)14(21)23-2/h3-4,11,13,20H,5-6H2,1-2H3,(H,18,22)/t11-,13+/m1/s1
InChIKeyFUROJQITGGVBEH-YPMHNXCESA-N
MW337.76 g/mol
LogP1.66
Rot. Bonds2

About methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylate

methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylate (PubChem CID 59754287) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylate
PubChem CID59754287
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC Namemethyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](O)CCN1C(=O)Nc1ccc(C#N)c(Cl)c1C
InChIInChI=1S/C15H16ClN3O4/c1-8-10(4-3-9(7-17)12(8)16)18-15(22)19-6-5-11(20)13(19)14(21)23-2/h3-4,11,13,20H,5-6H2,1-2H3,(H,18,22)/t11-,13+/m1/s1
InChIKeyFUROJQITGGVBEH-YPMHNXCESA-N
XLogP1.66
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylate 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

(2S,3R)-1-(3-chloro-4-cyano-2-methyl-phenylsulfamoyl)-3-hydroxy-pyrrolidine-2-carboxylic acid
CID 44432389
(2S,3R)-1-(3-chloro-4-cyano-2-methyl-phenylsulfamoyl)-3-hydroxy-pyrrolidine-2-carboxylic acid methyl ester
CID 44432387
(2S,3R)-1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 57980193
Methyl 1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylate
CID 69037197
1-[[4-Cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 69037886
(2R)-N-(3-chloro-4-cyano-2-fluorophenyl)-3-hydroxy-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxamide
CID 70946245
methyl (2S,3R)-1-[[4-cyano-2-ethyl-3-(trifluoromethyl)phenyl]carbamoyl]-3-hydroxypyrrolidine-2-carboxylate
CID 9908129
(2R,3S)-N-(3-Chloro-4-cyano-2-methylphenyl)3-(tert-butyldimethylsilanyloxy)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 11568035
Methyl-(2S,3S)-1-{[(3-chloro-4-cyano-2-methylphenyl)amino]-carbonyl}-3-(tert-butyl-dimethylsilanyloxy)-pyrrolidine-2-carboxylate
CID 11719388
(2R,3R)-2-(3-chloro-4-cyano-2-methylphenylamino)-3-hydroxybutanoic acid
CID 57908625
(3-Chloro-4-cyano-2-methylphenyl)-D-threonine
CID 57908671
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide
CID 57974650

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylate (CID 59754287) is methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@H](O)CCN1C(=O)Nc1ccc(C#N)c(Cl)c1C.
What is the InChIKey of methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylate?
The InChIKey is FUROJQITGGVBEH-YPMHNXCESA-N. The full InChI is InChI=1S/C15H16ClN3O4/c1-8-10(4-3-9(7-17)12(8)16)18-15(22)19-6-5-11(20)13(19)14(21)23-2/h3-4,11,13,20H,5-6H2,1-2H3,(H,18,22)/t11-,13+/m1/s1.
What are the key properties of methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylate?
methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylate has a molecular weight of 337.76 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 59754287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).