1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid

C12H11FN2O5 — CID 63032345

IUPAC1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C12H11FN2O5/c13-10-5-8(15(19)20)1-2-9(10)11(16)14-4-3-7(6-14)12(17)18/h1-2,5,7H,3-4,6H2,(H,17,18)
InChIKeyUPUMRKPXEYJGLQ-UHFFFAOYSA-N
MW282.23 g/mol
LogP1.28
Rot. Bonds3

About 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid

1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63032345) has the molecular formula C12H11FN2O5 and a molecular weight of 282.23 g/mol. Its IUPAC name is 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID63032345
Molecular FormulaC12H11FN2O5
Molecular Weight282.23 g/mol
Exact Mass282.07
IUPAC Name1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C12H11FN2O5/c13-10-5-8(15(19)20)1-2-9(10)11(16)14-4-3-7(6-14)12(17)18/h1-2,5,7H,3-4,6H2,(H,17,18)
InChIKeyUPUMRKPXEYJGLQ-UHFFFAOYSA-N
XLogP1.28
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602
(2-fluoro-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 54980290
(4-amino-3-ethylpiperidin-1-yl)-(2-fluoro-4-nitrophenyl)methanone
CID 81451789
1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031918
(2-fluoro-4-nitrophenyl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95616214
(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 94917320
(2-fluoro-4-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 62535777
1-(2-bromo-4-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349870
[3-(chloromethyl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 63392884
(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81128052
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662
(2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 78922399

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid (CID 63032345) is 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2ccc([N+](=O)[O-])cc2F)C1.
What is the InChIKey of 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UPUMRKPXEYJGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O5/c13-10-5-8(15(19)20)1-2-9(10)11(16)14-4-3-7(6-14)12(17)18/h1-2,5,7H,3-4,6H2,(H,17,18).
What are the key properties of 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 282.23 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63032345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).