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

C12H12FN3O5 — CID 174219788

IUPAC(3S)-3-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1F)[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C12H12FN3O5/c13-9-5-8(16(20)21)1-2-10(9)14-11(17)7-3-4-15(6-7)12(18)19/h1-2,5,7H,3-4,6H2,(H,14,17)(H,18,19)/t7-/m0/s1
InChIKeyCMTDOVXTCKCQFE-ZETCQYMHSA-N
MW297.24 g/mol
LogP1.67
Rot. Bonds3

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

(3S)-3-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 174219788) has the molecular formula C12H12FN3O5 and a molecular weight of 297.24 g/mol. Its IUPAC name is (3S)-3-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID174219788
Molecular FormulaC12H12FN3O5
Molecular Weight297.24 g/mol
Exact Mass297.08
IUPAC Name(3S)-3-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylic acid
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1F)[C@H]1CCN(C(=O)O)C1
InChIInChI=1S/C12H12FN3O5/c13-9-5-8(16(20)21)1-2-10(9)14-11(17)7-3-4-15(6-7)12(18)19/h1-2,5,7H,3-4,6H2,(H,14,17)(H,18,19)/t7-/m0/s1
InChIKeyCMTDOVXTCKCQFE-ZETCQYMHSA-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

1-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031918
tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
CID 164719670
1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63032345
N-(2-fluoro-5-nitrophenyl)cyclopropanecarboxamide
CID 675675
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
(2R)-N-(2-fluoro-4-nitrophenyl)piperidine-2-carboxamide
CID 104913764
1-acetyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 108804425
2-(2-fluoro-4-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115587014
2-(cyclopentanecarbonylamino)-5-nitrobenzoic acid
CID 16771086
3-fluoro-4-[(1-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63189730
1-(2-chlorobenzoyl)-N-(2-chloro-4-nitrophenyl)piperidine-4-carboxamide
CID 17223292
N-(2-hydroxy-4-nitrophenyl)cyclooctanecarboxamide
CID 107745413

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylic acid (CID 174219788) is (3S)-3-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylic acid is O=C(Nc1ccc([N+](=O)[O-])cc1F)[C@H]1CCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is CMTDOVXTCKCQFE-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12FN3O5/c13-9-5-8(16(20)21)1-2-10(9)14-11(17)7-3-4-15(6-7)12(18)19/h1-2,5,7H,3-4,6H2,(H,14,17)(H,18,19)/t7-/m0/s1.
What are the key properties of (3S)-3-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylic acid?
(3S)-3-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-1-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 (3S)-3-[(2-fluoro-4-nitrophenyl)carbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174219788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).