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

C12H12FN3O5 — CID 63031918

IUPAC1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C12H12FN3O5/c13-9-5-8(16(20)21)1-2-10(9)14-12(19)15-4-3-7(6-15)11(17)18/h1-2,5,7H,3-4,6H2,(H,14,19)(H,17,18)
InChIKeyFROZUHAVXFSIDN-UHFFFAOYSA-N
MW297.24 g/mol
LogP1.67
Rot. Bonds3

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

1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63031918) has the molecular formula C12H12FN3O5 and a molecular weight of 297.24 g/mol. Its IUPAC name is 1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID63031918
Molecular FormulaC12H12FN3O5
Molecular Weight297.24 g/mol
Exact Mass297.08
IUPAC Name1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C12H12FN3O5/c13-9-5-8(16(20)21)1-2-10(9)14-12(19)15-4-3-7(6-15)11(17)18/h1-2,5,7H,3-4,6H2,(H,14,19)(H,17,18)
InChIKeyFROZUHAVXFSIDN-UHFFFAOYSA-N
XLogP1.67
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 51.67
H-Bond Donors ≤ 52
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

(3S)-3-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylic acid
CID 174219788
1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63032345
1-[(2,4-difluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 16770140
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
CID 164719670
1-[(2-cyano-4-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 82015860
5-nitro-2-(piperidine-1-carbonylamino)benzoic acid
CID 79156697
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030602
N-(2,4-difluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2955750
1-[(2,5-difluoro-4-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086649
1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032292
(3R)-1-[(2,4,5-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121037

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 63031918) is 1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2F)C1.
What is the InChIKey of 1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FROZUHAVXFSIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O5/c13-9-5-8(16(20)21)1-2-10(9)14-12(19)15-4-3-7(6-15)11(17)18/h1-2,5,7H,3-4,6H2,(H,14,19)(H,17,18).
What are the key properties of 1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 297.24 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63031918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).