3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid

C13H13FN2O6 — CID 119258913

IUPAC3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)N2CCC(F)(C(=O)O)C2)c1
InChIInChI=1S/C13H13FN2O6/c1-22-8-2-3-10(16(20)21)9(6-8)11(17)15-5-4-13(14,7-15)12(18)19/h2-3,6H,4-5,7H2,1H3,(H,18,19)
InChIKeyZIVLQYAGIJOJOE-UHFFFAOYSA-N
MW312.25 g/mol
LogP1.24
Rot. Bonds4

About 3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 119258913) has the molecular formula C13H13FN2O6 and a molecular weight of 312.25 g/mol. Its IUPAC name is 3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID119258913
Molecular FormulaC13H13FN2O6
Molecular Weight312.25 g/mol
Exact Mass312.08
IUPAC Name3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccc([N+](=O)[O-])c(C(=O)N2CCC(F)(C(=O)O)C2)c1
InChIInChI=1S/C13H13FN2O6/c1-22-8-2-3-10(16(20)21)9(6-8)11(17)15-5-4-13(14,7-15)12(18)19/h2-3,6H,4-5,7H2,1H3,(H,18,19)
InChIKeyZIVLQYAGIJOJOE-UHFFFAOYSA-N
XLogP1.24
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 51.24
H-Bond Donors ≤ 51
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

1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259319
1-(5-methoxy-2-nitrobenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 75428742
(4-amino-3,3-dimethylpiperidin-1-yl)-(5-methoxy-2-nitrophenyl)methanone;hydrochloride
CID 120815147
2-[1-(5-methoxy-2-nitrobenzoyl)piperidin-4-yl]acetic acid
CID 119178398
1,4-diazepan-1-yl-(5-methoxy-2-nitrophenyl)methanone
CID 119414786
1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120688254
(5-fluoro-2-nitrophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103745577
(2-bromo-5-methoxyphenyl)-(3,3-difluoropyrrolidin-1-yl)methanone
CID 172648171
1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115413223
(3,3-dimethylpiperidin-1-yl)-(5-hydroxy-2-nitrophenyl)methanone
CID 102741873
methyl 2-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]-6-nitrobenzoate
CID 3672768
3-fluoro-1-[2-(methoxymethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119258547

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid (CID 119258913) is 3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid is COc1ccc([N+](=O)[O-])c(C(=O)N2CCC(F)(C(=O)O)C2)c1.
What is the InChIKey of 3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZIVLQYAGIJOJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O6/c1-22-8-2-3-10(16(20)21)9(6-8)11(17)15-5-4-13(14,7-15)12(18)19/h2-3,6H,4-5,7H2,1H3,(H,18,19).
What are the key properties of 3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 312.25 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).