(2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

C12H11FN2O6 — CID 64714768

IUPAC(2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11FN2O6/c13-6-1-2-9(15(20)21)8(3-6)11(17)14-5-7(16)4-10(14)12(18)19/h1-3,7,10,16H,4-5H2,(H,18,19)/t7-,10-/m0/s1
InChIKeyXRPUHIXOVYLICB-XVKPBYJWSA-N
MW298.23 g/mol
LogP0.39
Rot. Bonds3

About (2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64714768) has the molecular formula C12H11FN2O6 and a molecular weight of 298.23 g/mol. Its IUPAC name is (2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64714768
Molecular FormulaC12H11FN2O6
Molecular Weight298.23 g/mol
Exact Mass298.06
IUPAC Name(2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11FN2O6/c13-6-1-2-9(15(20)21)8(3-6)11(17)14-5-7(16)4-10(14)12(18)19/h1-3,7,10,16H,4-5H2,(H,18,19)/t7-,10-/m0/s1
InChIKeyXRPUHIXOVYLICB-XVKPBYJWSA-N
XLogP0.39
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 50.39
H-Bond Donors ≤ 52
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

4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 16781804
(2R,4R)-1-(2-fluoro-4-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000643
1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 16774023
(2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841965
(2S,4R)-1-(4-benzoyloxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 14892248
(2R,4R)-1-(2-chloro-5-fluoropyridine-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 114036821
4-hydroxy-1-(2,4,6-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 65101284
(5-fluoro-2-nitrophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678226
(2S)-1-(3,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153392
(2R,4R)-1-(5-fluoropyridine-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 104638295
(2R,4R)-4-hydroxy-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 28741593
(2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153085

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 64714768) is (2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of (2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is XRPUHIXOVYLICB-XVKPBYJWSA-N. The full InChI is InChI=1S/C12H11FN2O6/c13-6-1-2-9(15(20)21)8(3-6)11(17)14-5-7(16)4-10(14)12(18)19/h1-3,7,10,16H,4-5H2,(H,18,19)/t7-,10-/m0/s1.
What are the key properties of (2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 298.23 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64714768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).