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

C19H17N2O4- — CID 9005077

IUPAC4-[[(3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCc1cccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC2=O)c1
InChIInChI=1S/C19H18N2O4/c1-12-3-2-4-16(9-12)21-11-14(10-17(21)22)18(23)20-15-7-5-13(6-8-15)19(24)25/h2-9,14H,10-11H2,1H3,(H,20,23)(H,24,25)/p-1/t14-/m0/s1
InChIKeyZRJVTIILWUBWTA-AWEZNQCLSA-M
MW337.36 g/mol
LogP1.35
Rot. Bonds4

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

4-[[(3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (PubChem CID 9005077) has the molecular formula C19H17N2O4- and a molecular weight of 337.36 g/mol. Its IUPAC name is 4-[[(3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Name4-[[(3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
PubChem CID9005077
Molecular FormulaC19H17N2O4-
Molecular Weight337.36 g/mol
Exact Mass337.12
IUPAC Name4-[[(3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
SMILESCc1cccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC2=O)c1
InChIInChI=1S/C19H18N2O4/c1-12-3-2-4-16(9-12)21-11-14(10-17(21)22)18(23)20-15-7-5-13(6-8-15)19(24)25/h2-9,14H,10-11H2,1H3,(H,20,23)(H,24,25)/p-1/t14-/m0/s1
InChIKeyZRJVTIILWUBWTA-AWEZNQCLSA-M
XLogP1.35
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9004855
(3S)-N-(3,5-dimethylphenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 93017598
(3S)-N-(4-cyanophenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 28892565
1-(3-methylphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113186011
(3R)-N-(4-methylphenyl)-1-[3-[(4-methylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 95058194
(3S)-N-(3-methylphenyl)-1-[3-[(4-methylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 95058207
(3S)-1-(3-acetamidophenyl)-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 92727129
(3S)-N-(4-butoxyphenyl)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529153
(3R)-N-methyl-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 28892198
(3S)-N-(4-acetylphenyl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9005184
1-(3-methylphenyl)-5-oxo-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
CID 17120650
N-(4-carbamoylphenyl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120864

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The IUPAC name of 4-[[(3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate (CID 9005077) is 4-[[(3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for 4-[[(3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The canonical SMILES for 4-[[(3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is Cc1cccc(N2C[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC2=O)c1.
What is the InChIKey of 4-[[(3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
The InChIKey is ZRJVTIILWUBWTA-AWEZNQCLSA-M. The full InChI is InChI=1S/C19H18N2O4/c1-12-3-2-4-16(9-12)21-11-14(10-17(21)22)18(23)20-15-7-5-13(6-8-15)19(24)25/h2-9,14H,10-11H2,1H3,(H,20,23)(H,24,25)/p-1/t14-/m0/s1.
What are the key properties of 4-[[(3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate?
4-[[(3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate has a molecular weight of 337.36 g/mol, XLogP of 1.35, 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-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 9005077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).