4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid

C11H12FN3O6 — CID 107840687

IUPAC4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)Nc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H12FN3O6/c12-7-5-6(1-2-8(7)15(20)21)14-11(19)13-4-3-9(16)10(17)18/h1-2,5,9,16H,3-4H2,(H,17,18)(H2,13,14,19)
InChIKeyLLKPPUFXVWJQMR-UHFFFAOYSA-N
MW301.23 g/mol
LogP0.69
Rot. Bonds6

About 4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid

4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid (PubChem CID 107840687) has the molecular formula C11H12FN3O6 and a molecular weight of 301.23 g/mol. Its IUPAC name is 4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid
PubChem CID107840687
Molecular FormulaC11H12FN3O6
Molecular Weight301.23 g/mol
Exact Mass301.07
IUPAC Name4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid
SMILESO=C(NCCC(O)C(=O)O)Nc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C11H12FN3O6/c12-7-5-6(1-2-8(7)15(20)21)14-11(19)13-4-3-9(16)10(17)18/h1-2,5,9,16H,3-4H2,(H,17,18)(H2,13,14,19)
InChIKeyLLKPPUFXVWJQMR-UHFFFAOYSA-N
XLogP0.69
TPSA141.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 50.69
H-Bond Donors ≤ 54
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)-4-[(3-fluoro-4-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838409
(2S)-4-[(4-ethoxy-3-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840883
4-[(3,5-difluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114007145
4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107831774
2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid
CID 66165114
4-[(3,4-dichlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107835081
(2S)-4-[(4-bromo-3-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107841614
(2S)-4-[(3-bromophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107838138
4-[(4-fluoro-2-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832365
3-[(3-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167058
4-[(5-bromo-2-fluorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114007198
2-hydroxy-4-[(2,4,6-trifluorophenyl)carbamoylamino]butanoic acid
CID 107840313

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid (CID 107840687) is 4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid is O=C(NCCC(O)C(=O)O)Nc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid?
The InChIKey is LLKPPUFXVWJQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O6/c12-7-5-6(1-2-8(7)15(20)21)14-11(19)13-4-3-9(16)10(17)18/h1-2,5,9,16H,3-4H2,(H,17,18)(H2,13,14,19).
What are the key properties of 4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid?
4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid has a molecular weight of 301.23 g/mol, XLogP of 0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-4-nitrophenyl)carbamoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107840687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).