4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid

C11H11FN2O6 — CID 107831774

IUPAC4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11FN2O6/c12-7-2-1-6(5-8(7)14(19)20)10(16)13-4-3-9(15)11(17)18/h1-2,5,9,15H,3-4H2,(H,13,16)(H,17,18)
InChIKeyAYURSIXYCJAYIR-UHFFFAOYSA-N
MW286.22 g/mol
LogP0.30
Rot. Bonds6

About 4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid

4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid (PubChem CID 107831774) has the molecular formula C11H11FN2O6 and a molecular weight of 286.22 g/mol. Its IUPAC name is 4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid
PubChem CID107831774
Molecular FormulaC11H11FN2O6
Molecular Weight286.22 g/mol
Exact Mass286.06
IUPAC Name4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11FN2O6/c12-7-2-1-6(5-8(7)14(19)20)10(16)13-4-3-9(15)11(17)18/h1-2,5,9,15H,3-4H2,(H,13,16)(H,17,18)
InChIKeyAYURSIXYCJAYIR-UHFFFAOYSA-N
XLogP0.30
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 50.30
H-Bond Donors ≤ 53
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

N-[2-(diethylamino)ethyl]-4-fluoro-3-nitrobenzamide
CID 43215642
4-[(4-fluoro-2-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832365
3-[(3-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167058
(2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 107834585
4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107831940
4-fluoro-3-nitro-N-sulfanylbenzamide
CID 142948721
4-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-3-nitrobenzamide
CID 60747545
4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzamide
CID 115628138
2-hydroxy-4-[(3,4,5-trifluorobenzoyl)amino]butanoic acid
CID 114006336
N-(cyanomethyl)-4-fluoro-3-nitrobenzamide
CID 61249673
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 65031376
N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide
CID 61249664

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid (CID 107831774) is 4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid is O=C(NCCC(O)C(=O)O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid?
The InChIKey is AYURSIXYCJAYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O6/c12-7-2-1-6(5-8(7)14(19)20)10(16)13-4-3-9(15)11(17)18/h1-2,5,9,15H,3-4H2,(H,13,16)(H,17,18).
What are the key properties of 4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid?
4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid has a molecular weight of 286.22 g/mol, XLogP of 0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107831774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).