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

C13H15FN2O5 — CID 62826348

IUPAC3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
SMILESCCN(C(=O)c1cc([N+](=O)[O-])ccc1F)C(C)CC(=O)O
InChIInChI=1S/C13H15FN2O5/c1-3-15(8(2)6-12(17)18)13(19)10-7-9(16(20)21)4-5-11(10)14/h4-5,7-8H,3,6H2,1-2H3,(H,17,18)
InChIKeyRQDWMDXAYZIQHW-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.06
Rot. Bonds6

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

3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid (PubChem CID 62826348) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is 3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
PubChem CID62826348
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
SMILESCCN(C(=O)c1cc([N+](=O)[O-])ccc1F)C(C)CC(=O)O
InChIInChI=1S/C13H15FN2O5/c1-3-15(8(2)6-12(17)18)13(19)10-7-9(16(20)21)4-5-11(10)14/h4-5,7-8H,3,6H2,1-2H3,(H,17,18)
InChIKeyRQDWMDXAYZIQHW-UHFFFAOYSA-N
XLogP2.06
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.06
H-Bond Donors ≤ 51
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'}

Analyze 3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-fluoro-5-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 60832066
2-fluoro-N-(2-methylpropyl)-5-nitro-N-propan-2-ylbenzamide
CID 61052359
3-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808757
N-cyclopropyl-N-ethyl-2-fluoro-5-nitrobenzamide
CID 43377587
3-[(2-fluoro-5-nitrobenzoyl)-methylamino]propanoic acid
CID 60989798
3-[ethyl-[2-(4-nitrophenyl)acetyl]amino]butanoic acid
CID 62821560
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]propanoic acid
CID 54991135
2-[(2-fluoro-5-nitrobenzoyl)amino]butanoic acid
CID 43808760
N-benzyl-2-fluoro-N-methyl-5-nitrobenzamide
CID 43377488
5-[(2-fluoro-5-nitrobenzoyl)amino]hexanoic acid
CID 82845763
2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid
CID 60828418
3-[(2-fluoro-5-nitrophenyl)carbamoylamino]butanoic acid
CID 61197131

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid (CID 62826348) is 3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid is CCN(C(=O)c1cc([N+](=O)[O-])ccc1F)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid?
The InChIKey is RQDWMDXAYZIQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-3-15(8(2)6-12(17)18)13(19)10-7-9(16(20)21)4-5-11(10)14/h4-5,7-8H,3,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid?
3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid has a molecular weight of 298.27 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(2-fluoro-5-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 62826348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).