[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate

C20H25ClN2O4 — CID 8953190

IUPAC[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1c(Cl)cccc1NC(=O)[C@H](C)OC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1
InChIInChI=1S/C20H25ClN2O4/c1-12-16(21)8-5-9-17(12)22-19(25)13(2)27-20(26)14-10-18(24)23(11-14)15-6-3-4-7-15/h5,8-9,13-15H,3-4,6-7,10-11H2,1-2H3,(H,22,25)/t13-,14+/m0/s1
InChIKeyUEGWGQFFUSKZEK-UONOGXRCSA-N
MW392.88 g/mol
LogP3.31
Rot. Bonds5

About [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate

[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 8953190) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
PubChem CID8953190
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC Name[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
SMILESCc1c(Cl)cccc1NC(=O)[C@H](C)OC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1
InChIInChI=1S/C20H25ClN2O4/c1-12-16(21)8-5-9-17(12)22-19(25)13(2)27-20(26)14-10-18(24)23(11-14)15-6-3-4-7-15/h5,8-9,13-15H,3-4,6-7,10-11H2,1-2H3,(H,22,25)/t13-,14+/m0/s1
InChIKeyUEGWGQFFUSKZEK-UONOGXRCSA-N
XLogP3.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953122
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953115
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
CID 9067940
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411511
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953129
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 9060830
[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953295
(3R)-1-cyclopentyl-N-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9364649
[(2R)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953439
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
CID 1095965
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (3S)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8953350
(3R)-1-cyclopentyl-N-[3-[[(2S)-2-methoxypropanoyl]amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 95089235

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate (CID 8953190) is [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate is Cc1c(Cl)cccc1NC(=O)[C@H](C)OC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1.
What is the InChIKey of [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is UEGWGQFFUSKZEK-UONOGXRCSA-N. The full InChI is InChI=1S/C20H25ClN2O4/c1-12-16(21)8-5-9-17(12)22-19(25)13(2)27-20(26)14-10-18(24)23(11-14)15-6-3-4-7-15/h5,8-9,13-15H,3-4,6-7,10-11H2,1-2H3,(H,22,25)/t13-,14+/m0/s1.
What are the key properties of [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 392.88 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8953190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).