3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid

C12H13FN2O5 — CID 119221379

IUPAC3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid
SMILESCc1cc(F)cc(C(=O)NC(C)CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H13FN2O5/c1-6-3-8(13)5-9(11(6)15(19)20)12(18)14-7(2)4-10(16)17/h3,5,7H,4H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyBRMMONIHHBLFRX-UHFFFAOYSA-N
MW284.24 g/mol
LogP1.64
Rot. Bonds5

About 3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid

3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid (PubChem CID 119221379) has the molecular formula C12H13FN2O5 and a molecular weight of 284.24 g/mol. Its IUPAC name is 3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid
PubChem CID119221379
Molecular FormulaC12H13FN2O5
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid
SMILESCc1cc(F)cc(C(=O)NC(C)CC(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H13FN2O5/c1-6-3-8(13)5-9(11(6)15(19)20)12(18)14-7(2)4-10(16)17/h3,5,7H,4H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyBRMMONIHHBLFRX-UHFFFAOYSA-N
XLogP1.64
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-[(2,5-difluoro-3-nitrobenzoyl)amino]butanoic acid
CID 107121579
N-(2-aminoethyl)-5-fluoro-3-methyl-2-nitrobenzamide;hydrochloride
CID 119385166
3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808757
3-[(2-methyl-5-nitropyridine-3-carbonyl)amino]butanoic acid
CID 119347951
1-[[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544465
5-fluoro-3-methyl-2-nitro-N-(piperidin-3-ylmethyl)benzamide
CID 119464062
2,5-difluoro-N-(4-hydroxypentan-2-yl)-3-nitrobenzamide
CID 107122263
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-fluoro-3-methyl-2-nitrobenzamide
CID 119459081
N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
CID 120507141
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682
2,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-3-nitrobenzamide
CID 107122292
5-fluoro-N,3-dimethyl-N-[(2S)-1-methylsulfanylpropan-2-yl]-2-nitrobenzamide
CID 97226413

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of 3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid (CID 119221379) is 3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for 3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid is Cc1cc(F)cc(C(=O)NC(C)CC(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid?
The InChIKey is BRMMONIHHBLFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5/c1-6-3-8(13)5-9(11(6)15(19)20)12(18)14-7(2)4-10(16)17/h3,5,7H,4H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid?
3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid has a molecular weight of 284.24 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-3-methyl-2-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 119221379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).