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

C12H13FN2O5 — CID 61006784

IUPAC3-[ethyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13FN2O5/c1-2-14(6-5-11(16)17)12(18)9-7-8(13)3-4-10(9)15(19)20/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyYLAZMGUVHXGSCW-UHFFFAOYSA-N
MW284.24 g/mol
LogP1.67
Rot. Bonds6

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

3-[ethyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid (PubChem CID 61006784) has the molecular formula C12H13FN2O5 and a molecular weight of 284.24 g/mol. Its IUPAC name is 3-[ethyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid
PubChem CID61006784
Molecular FormulaC12H13FN2O5
Molecular Weight284.24 g/mol
Exact Mass284.08
IUPAC Name3-[ethyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13FN2O5/c1-2-14(6-5-11(16)17)12(18)9-7-8(13)3-4-10(9)15(19)20/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyYLAZMGUVHXGSCW-UHFFFAOYSA-N
XLogP1.67
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.24
LogP ≤ 51.67
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-(5-fluoro-2-nitrobenzoyl)amino]propanoic 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

N-(cyclopropylmethyl)-N-ethyl-5-fluoro-2-nitrobenzamide
CID 63954339
N-(cyclobutylmethyl)-N-ethyl-5-fluoro-2-nitrobenzamide
CID 107398303
3-[(4-chloro-2-nitrobenzoyl)-ethylamino]propanoic acid
CID 61006681
N-(2-aminoethyl)-N-ethyl-4-fluoro-2-nitrobenzamide
CID 114231088
5-fluoro-2-nitro-N-propan-2-yl-N-propylbenzamide
CID 60876599
N-ethyl-5-fluoro-2-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 61435608
N,N-diethyl-5-hydroxy-2-nitrobenzamide
CID 102740327
N-ethyl-5-(ethylamino)-2-nitro-N-propylbenzamide
CID 62169452
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
4-(5-fluoro-N-methyl-2-nitroanilino)butanoic acid
CID 62375711
N-ethyl-5-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzamide
CID 62179542
3-(4-fluoro-N-methyl-2-nitroanilino)propanoic acid
CID 60986759

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid (CID 61006784) is 3-[ethyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid is CCN(CCC(=O)O)C(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[ethyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid?
The InChIKey is YLAZMGUVHXGSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5/c1-2-14(6-5-11(16)17)12(18)9-7-8(13)3-4-10(9)15(19)20/h3-4,7H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 3-[ethyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid?
3-[ethyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid has a molecular weight of 284.24 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid is sourced from PubChem (CID 61006784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).