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

C12H13FN2O6 — CID 103152653

IUPAC4-[(4-fluoro-2-nitrobenzoyl)amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)c1ccc(F)cc1[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C12H13FN2O6/c1-21-8(5-11(16)17)6-14-12(18)9-3-2-7(13)4-10(9)15(19)20/h2-4,8H,5-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyBWUCMXBIGLPUBV-UHFFFAOYSA-N
MW300.24 g/mol
LogP0.95
Rot. Bonds7

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

4-[(4-fluoro-2-nitrobenzoyl)amino]-3-methoxybutanoic acid (PubChem CID 103152653) has the molecular formula C12H13FN2O6 and a molecular weight of 300.24 g/mol. Its IUPAC name is 4-[(4-fluoro-2-nitrobenzoyl)amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(4-fluoro-2-nitrobenzoyl)amino]-3-methoxybutanoic acid
PubChem CID103152653
Molecular FormulaC12H13FN2O6
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name4-[(4-fluoro-2-nitrobenzoyl)amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)c1ccc(F)cc1[N+](=O)[O-])CC(=O)O
InChIInChI=1S/C12H13FN2O6/c1-21-8(5-11(16)17)6-14-12(18)9-3-2-7(13)4-10(9)15(19)20/h2-4,8H,5-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyBWUCMXBIGLPUBV-UHFFFAOYSA-N
XLogP0.95
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 50.95
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-fluoro-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120832941
4-[(4-fluoro-2-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107832365
3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid
CID 103153081
N-[(2S)-1-aminopropan-2-yl]-4-fluoro-2-nitrobenzamide
CID 120506353
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-4-fluoro-2-nitrobenzamide;hydrochloride
CID 119525524
3-methoxy-4-[(3-methyl-5-nitrobenzoyl)amino]butanoic acid
CID 103152628
N-(4-chloro-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzamide
CID 113485000
4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid
CID 114024394
N-(2,2-difluoro-3-hydroxypropyl)-4-fluoro-2-nitrobenzamide
CID 104858227
4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid
CID 103153060
3-amino-4-(4-fluoro-2-nitroanilino)-4-oxobutanoic acid
CID 64896853
N-[(4-bromocyclohexyl)methyl]-4-fluoro-2-nitrobenzamide
CID 106134710

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-nitrobenzoyl)amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(4-fluoro-2-nitrobenzoyl)amino]-3-methoxybutanoic acid (CID 103152653) is 4-[(4-fluoro-2-nitrobenzoyl)amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(4-fluoro-2-nitrobenzoyl)amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(4-fluoro-2-nitrobenzoyl)amino]-3-methoxybutanoic acid is COC(CNC(=O)c1ccc(F)cc1[N+](=O)[O-])CC(=O)O.
What is the InChIKey of 4-[(4-fluoro-2-nitrobenzoyl)amino]-3-methoxybutanoic acid?
The InChIKey is BWUCMXBIGLPUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O6/c1-21-8(5-11(16)17)6-14-12(18)9-3-2-7(13)4-10(9)15(19)20/h2-4,8H,5-6H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 4-[(4-fluoro-2-nitrobenzoyl)amino]-3-methoxybutanoic acid?
4-[(4-fluoro-2-nitrobenzoyl)amino]-3-methoxybutanoic acid has a molecular weight of 300.24 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-nitrobenzoyl)amino]-3-methoxybutanoic acid is sourced from PubChem (CID 103152653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).