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

C13H15FN2O5 — CID 62819126

IUPAC2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1ccc(F)c([N+](=O)[O-])c1)C(C)(C)C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-4-15(13(2,3)12(18)19)11(17)8-5-6-9(14)10(7-8)16(20)21/h5-7H,4H2,1-3H3,(H,18,19)
InChIKeyLOPOFSKTQBEJIH-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.06
Rot. Bonds5

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

2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid (PubChem CID 62819126) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
PubChem CID62819126
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1ccc(F)c([N+](=O)[O-])c1)C(C)(C)C(=O)O
InChIInChI=1S/C13H15FN2O5/c1-4-15(13(2,3)12(18)19)11(17)8-5-6-9(14)10(7-8)16(20)21/h5-7H,4H2,1-3H3,(H,18,19)
InChIKeyLOPOFSKTQBEJIH-UHFFFAOYSA-N
XLogP2.06
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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'}

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Related Compounds

N-ethyl-4-fluoro-N-(2-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 79380403
2-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 65461617
2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 62818856
N,N-dibutyl-4-fluoro-3-nitrobenzamide
CID 43244139
N-ethyl-N-[2-(ethylamino)-2-oxoethyl]-4-fluoro-3-nitrobenzamide
CID 60659844
methyl 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]acetate
CID 61409834
4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide
CID 58911744
N-butyl-4-fluoro-N-methyl-3-nitrobenzamide
CID 43244068
2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid
CID 79814161
N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide
CID 63693985
N-[2-(diethylamino)ethyl]-4-fluoro-3-nitrobenzamide
CID 43215642
4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
CID 113293753

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid (CID 62819126) is 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid is CCN(C(=O)c1ccc(F)c([N+](=O)[O-])c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid?
The InChIKey is LOPOFSKTQBEJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-4-15(13(2,3)12(18)19)11(17)8-5-6-9(14)10(7-8)16(20)21/h5-7H,4H2,1-3H3,(H,18,19).
What are the key properties of 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid?
2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid has a molecular weight of 298.27 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62819126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).