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

C13H15FN2O5 — CID 79814161

IUPAC2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid
SMILESCCC(CC)(NC(=O)c1ccc(F)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-3-13(4-2,12(18)19)15-11(17)8-5-6-9(14)10(7-8)16(20)21/h5-7H,3-4H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyOZKGLOMDVSTAEN-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.11
Rot. Bonds6

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

2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid (PubChem CID 79814161) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid
PubChem CID79814161
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid
SMILESCCC(CC)(NC(=O)c1ccc(F)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-3-13(4-2,12(18)19)15-11(17)8-5-6-9(14)10(7-8)16(20)21/h5-7H,3-4H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyOZKGLOMDVSTAEN-UHFFFAOYSA-N
XLogP2.11
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.11
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

4-fluoro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-nitrobenzamide
CID 106180498
2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid
CID 79806593
4-fluoro-3-nitro-N-sulfanylbenzamide
CID 142948721
N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide
CID 65038833
4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
CID 113293753
2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62819126
4-fluoro-N-methylsulfonyl-3-nitrobenzamide
CID 153492334
N-(cyanomethyl)-4-fluoro-3-nitrobenzamide
CID 61249673
N-(3-ethylpentan-2-yl)-4-fluoro-3-nitrobenzamide
CID 63836885
4-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 62198938
N-[2-(diethylamino)ethyl]-4-fluoro-3-nitrobenzamide
CID 43215642
N-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide
CID 66170434

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid (CID 79814161) is 2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid is CCC(CC)(NC(=O)c1ccc(F)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid?
The InChIKey is OZKGLOMDVSTAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-3-13(4-2,12(18)19)15-11(17)8-5-6-9(14)10(7-8)16(20)21/h5-7H,3-4H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid?
2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid has a molecular weight of 298.27 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid is sourced from PubChem (CID 79814161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).