1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid

C20H18N2O7 — CID 122048615

IUPAC1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccccc1C(=O)c1ccc(N2CCC(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O7/c1-29-20(26)15-5-3-2-4-14(15)18(23)12-6-7-16(17(10-12)22(27)28)21-9-8-13(11-21)19(24)25/h2-7,10,13H,8-9,11H2,1H3,(H,24,25)
InChIKeyOLPJCGZVFRCOHM-UHFFFAOYSA-N
MW398.37 g/mol
LogP2.52
Rot. Bonds6

About 1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid

1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid (PubChem CID 122048615) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is 1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
PubChem CID122048615
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccccc1C(=O)c1ccc(N2CCC(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18N2O7/c1-29-20(26)15-5-3-2-4-14(15)18(23)12-6-7-16(17(10-12)22(27)28)21-9-8-13(11-21)19(24)25/h2-7,10,13H,8-9,11H2,1H3,(H,24,25)
InChIKeyOLPJCGZVFRCOHM-UHFFFAOYSA-N
XLogP2.52
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 2-[4-[(2R)-2-methylmorpholin-4-yl]-3-nitrobenzoyl]benzoate
CID 36597374
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628
1-(4-benzoyl-2-nitrophenyl)-N-methylpiperidine-4-carboxamide
CID 24567410
1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid
CID 122048403
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052
[4-(4-ethoxypiperidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 133271350
methyl 4-[4-(benzamidomethyl)piperidin-1-yl]-3-nitrobenzoate
CID 11101370
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758
4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 64597940
1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064632
4-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid
CID 102958681

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid (CID 122048615) is 1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid is COC(=O)c1ccccc1C(=O)c1ccc(N2CCC(C(=O)O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is OLPJCGZVFRCOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-29-20(26)15-5-3-2-4-14(15)18(23)12-6-7-16(17(10-12)22(27)28)21-9-8-13(11-21)19(24)25/h2-7,10,13H,8-9,11H2,1H3,(H,24,25).
What are the key properties of 1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid?
1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 398.37 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122048615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).