4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid

C12H12N2O6 — CID 16781804

IUPAC4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O6/c15-7-5-10(12(17)18)13(6-7)11(16)8-3-1-2-4-9(8)14(19)20/h1-4,7,10,15H,5-6H2,(H,17,18)
InChIKeyBNGVIFZGFBSHLR-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.25
Rot. Bonds3

About 4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid

4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 16781804) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is 4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID16781804
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(O)CN1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O6/c15-7-5-10(12(17)18)13(6-7)11(16)8-3-1-2-4-9(8)14(19)20/h1-4,7,10,15H,5-6H2,(H,17,18)
InChIKeyBNGVIFZGFBSHLR-UHFFFAOYSA-N
XLogP0.25
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.25
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

(2S,4S)-1-(5-fluoro-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714768
(2S)-1-(2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61151791
1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
CID 16783189
(2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841965
(2R,4R)-1-(2-fluoro-4-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000643
(2S,4R)-1-(4-benzoyloxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 14892248
(2S,4R)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 63856754
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107095823
(2R,4R)-4-hydroxy-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 28741593
2-methyl-1-(2-nitrobenzoyl)piperidine-4-carboxylic acid
CID 106741751
(2S)-1-[2-(difluoromethoxy)benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61153085

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid (CID 16781804) is 4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CC(O)CN1C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BNGVIFZGFBSHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c15-7-5-10(12(17)18)13(6-7)11(16)8-3-1-2-4-9(8)14(19)20/h1-4,7,10,15H,5-6H2,(H,17,18).
What are the key properties of 4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 280.24 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(2-nitrobenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 16781804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).