4-[[(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid

C18H15N3O6 — CID 9005264

IUPAC4-[[(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C18H15N3O6/c22-16-9-12(10-20(16)14-5-7-15(8-6-14)21(26)27)17(23)19-13-3-1-11(2-4-13)18(24)25/h1-8,12H,9-10H2,(H,19,23)(H,24,25)/t12-/m1/s1
InChIKeyWKTWNMHJNCMYRC-GFCCVEGCSA-N
MW369.33 g/mol
LogP2.28
Rot. Bonds5

About 4-[[(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid

4-[[(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid (PubChem CID 9005264) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is 4-[[(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
PubChem CID9005264
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name4-[[(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C18H15N3O6/c22-16-9-12(10-20(16)14-5-7-15(8-6-14)21(26)27)17(23)19-13-3-1-11(2-4-13)18(24)25/h1-8,12H,9-10H2,(H,19,23)(H,24,25)/t12-/m1/s1
InChIKeyWKTWNMHJNCMYRC-GFCCVEGCSA-N
XLogP2.28
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-(4-nitrophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7325425
(3S)-1-(4-chlorophenyl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7160854
4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid
CID 2983118
(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
(3S)-N-(4-methyl-3-nitrophenyl)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056099
1-(1,3-benzodioxol-5-yl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 108791257
(3S)-1-(4-nitrophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 9056105
(3R)-N-benzyl-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056074
5-oxo-1-phenyl-N-[4-(phenylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 17153747
(3R)-1-(2,3-dichlorophenyl)-N-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529112
5-oxo-1-phenyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 46422723
(3R)-1-(4-bromophenyl)-N-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1102934

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid (CID 9005264) is 4-[[(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)cc1.
What is the InChIKey of 4-[[(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid?
The InChIKey is WKTWNMHJNCMYRC-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H15N3O6/c22-16-9-12(10-20(16)14-5-7-15(8-6-14)21(26)27)17(23)19-13-3-1-11(2-4-13)18(24)25/h1-8,12H,9-10H2,(H,19,23)(H,24,25)/t12-/m1/s1.
What are the key properties of 4-[[(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid?
4-[[(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid has a molecular weight of 369.33 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 9005264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).