1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid

C13H12N2O7 — CID 168690744

IUPAC1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C13H12N2O7/c1-22-13(19)9-5-8(15(20)21)2-3-10(9)14-6-7(12(17)18)4-11(14)16/h2-3,5,7H,4,6H2,1H3,(H,17,18)
InChIKeyHLSUQOMFVSLDQP-UHFFFAOYSA-N
MW308.25 g/mol
LogP0.82
Rot. Bonds4

About 1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690744) has the molecular formula C13H12N2O7 and a molecular weight of 308.25 g/mol. Its IUPAC name is 1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690744
Molecular FormulaC13H12N2O7
Molecular Weight308.25 g/mol
Exact Mass308.06
IUPAC Name1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1N1CC(C(=O)O)CC1=O
InChIInChI=1S/C13H12N2O7/c1-22-13(19)9-5-8(15(20)21)2-3-10(9)14-6-7(12(17)18)4-11(14)16/h2-3,5,7H,4,6H2,1H3,(H,17,18)
InChIKeyHLSUQOMFVSLDQP-UHFFFAOYSA-N
XLogP0.82
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691696
methyl 2-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
CID 168702197
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 735284
methyl 2-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-nitrobenzoate
CID 168705124
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate
CID 168659494
(3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075980
(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid
CID 168505727
(3R)-N-benzyl-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056588
(3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056606
(3R)-1-(2-hydroxy-3-methyl-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 95362044

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 168690744) is 1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid is COC(=O)c1cc([N+](=O)[O-])ccc1N1CC(C(=O)O)CC1=O.
What is the InChIKey of 1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is HLSUQOMFVSLDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O7/c1-22-13(19)9-5-8(15(20)21)2-3-10(9)14-6-7(12(17)18)4-11(14)16/h2-3,5,7H,4,6H2,1H3,(H,17,18).
What are the key properties of 1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 308.25 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxycarbonyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).