4-[[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

C18H14ClN2O4- — CID 9004855

IUPAC4-[[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESO=C([O-])c1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C18H15ClN2O4/c19-13-2-1-3-15(9-13)21-10-12(8-16(21)22)17(23)20-14-6-4-11(5-7-14)18(24)25/h1-7,9,12H,8,10H2,(H,20,23)(H,24,25)/p-1/t12-/m0/s1
InChIKeyZDRGRISSCQCBGR-LBPRGKRZSA-M
MW357.77 g/mol
LogP1.70
Rot. Bonds4

About 4-[[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate

4-[[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 9004855) has the molecular formula C18H14ClN2O4- and a molecular weight of 357.77 g/mol. Its IUPAC name is 4-[[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Name4-[[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID9004855
Molecular FormulaC18H14ClN2O4-
Molecular Weight357.77 g/mol
Exact Mass357.06
IUPAC Name4-[[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESO=C([O-])c1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C18H15ClN2O4/c19-13-2-1-3-15(9-13)21-10-12(8-16(21)22)17(23)20-14-6-4-11(5-7-14)18(24)25/h1-7,9,12H,8,10H2,(H,20,23)(H,24,25)/p-1/t12-/m0/s1
InChIKeyZDRGRISSCQCBGR-LBPRGKRZSA-M
XLogP1.70
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.77
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9005077
(3S)-N-(4-acetamidophenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1090585
1-(3-chlorophenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113187439
N-(3-chlorophenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 50844713
(3S)-N-(3-chlorophenyl)-5-oxo-1-[3-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 95058153
N-(3-acetylphenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46586062
(3S)-N-(3-chlorophenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 678914
1-(3-chlorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55582549
(3S)-1-(3-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 124529025
(3S)-N-(4-butoxyphenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529015
N',1-bis(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 43059071
N-(3-chlorophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2931278

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of 4-[[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 9004855) is 4-[[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for 4-[[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for 4-[[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is O=C([O-])c1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1.
What is the InChIKey of 4-[[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is ZDRGRISSCQCBGR-LBPRGKRZSA-M. The full InChI is InChI=1S/C18H15ClN2O4/c19-13-2-1-3-15(9-13)21-10-12(8-16(21)22)17(23)20-14-6-4-11(5-7-14)18(24)25/h1-7,9,12H,8,10H2,(H,20,23)(H,24,25)/p-1/t12-/m0/s1.
What are the key properties of 4-[[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
4-[[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 357.77 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 9004855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).