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

C12H11FN2O5 — CID 78922399

IUPAC(2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H11FN2O5/c13-9-6-7(15(19)20)3-4-8(9)11(16)14-5-1-2-10(14)12(17)18/h3-4,6,10H,1-2,5H2,(H,17,18)/t10-/m1/s1
InChIKeyDSQVGNGAHNCDRB-SNVBAGLBSA-N
MW282.23 g/mol
LogP1.42
Rot. Bonds3

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

(2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 78922399) has the molecular formula C12H11FN2O5 and a molecular weight of 282.23 g/mol. Its IUPAC name is (2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID78922399
Molecular FormulaC12H11FN2O5
Molecular Weight282.23 g/mol
Exact Mass282.07
IUPAC Name(2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H11FN2O5/c13-9-6-7(15(19)20)3-4-8(9)11(16)14-5-1-2-10(14)12(17)18/h3-4,6,10H,1-2,5H2,(H,17,18)/t10-/m1/s1
InChIKeyDSQVGNGAHNCDRB-SNVBAGLBSA-N
XLogP1.42
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 ≤ 51.42
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

methyl 1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 61060212
1-(2-bromo-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 119356874
1-(2-chloro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 43387148
(2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 61137837
1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016788
(2R,4R)-1-(2-fluoro-4-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000643
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(2-fluoro-4-nitrophenyl)methanone
CID 102679493
(2-fluoro-4-nitrophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81483960
[2-(bromomethyl)azepan-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 116639333
(2R)-1-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 119371445
(2R)-1-(4-amino-2-fluorobenzoyl)piperidine-2-carboxylic acid
CID 103871055
1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63032345

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid (CID 78922399) is (2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of (2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is DSQVGNGAHNCDRB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H11FN2O5/c13-9-6-7(15(19)20)3-4-8(9)11(16)14-5-1-2-10(14)12(17)18/h3-4,6,10H,1-2,5H2,(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
(2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 282.23 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 78922399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).