3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)-2-hydroxy-2-methylpropanoic acid

C13H15FN2O7 — CID 122060946

IUPAC3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)-2-hydroxy-2-methylpropanoic acid
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(F)c1NCC(C)(O)C(=O)O
InChIInChI=1S/C13H15FN2O7/c1-3-23-11(17)8-4-7(16(21)22)5-9(14)10(8)15-6-13(2,20)12(18)19/h4-5,15,20H,3,6H2,1-2H3,(H,18,19)
InChIKeyJRUHWBNXEMEILT-UHFFFAOYSA-N
MW330.27 g/mol
LogP1.16
Rot. Bonds7

About 3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)-2-hydroxy-2-methylpropanoic acid

3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)-2-hydroxy-2-methylpropanoic acid (PubChem CID 122060946) has the molecular formula C13H15FN2O7 and a molecular weight of 330.27 g/mol. Its IUPAC name is 3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)-2-hydroxy-2-methylpropanoic acid
PubChem CID122060946
Molecular FormulaC13H15FN2O7
Molecular Weight330.27 g/mol
Exact Mass330.09
IUPAC Name3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)-2-hydroxy-2-methylpropanoic acid
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(F)c1NCC(C)(O)C(=O)O
InChIInChI=1S/C13H15FN2O7/c1-3-23-11(17)8-4-7(16(21)22)5-9(14)10(8)15-6-13(2,20)12(18)19/h4-5,15,20H,3,6H2,1-2H3,(H,18,19)
InChIKeyJRUHWBNXEMEILT-UHFFFAOYSA-N
XLogP1.16
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-ethoxycarbonyl-6-fluoro-4-nitroanilino)propanoic acid
CID 122048218
2-[[3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)cyclobutyl]-ethylamino]acetic acid
CID 122061868
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
ethyl 2-(3,5-dimethylanilino)-3,5-dinitrobenzoate
CID 132593370
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid
CID 122061038
ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593321
ethyl 2-(2,3-difluoro-5-nitrophenyl)acetate
CID 121228590
ethyl 5-bromo-3-fluoro-2-nitrobenzoate
CID 134633551
ethyl 2-(1-ethylpyrazol-4-yl)-3-fluoro-5-nitrobenzoate
CID 150137502
ethyl 2-(3,5-difluorophenoxy)-5-nitrobenzoate
CID 22993866
(2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid
CID 120964334

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)-2-hydroxy-2-methylpropanoic acid (CID 122060946) is 3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)-2-hydroxy-2-methylpropanoic acid is CCOC(=O)c1cc([N+](=O)[O-])cc(F)c1NCC(C)(O)C(=O)O.
What is the InChIKey of 3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is JRUHWBNXEMEILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O7/c1-3-23-11(17)8-4-7(16(21)22)5-9(14)10(8)15-6-13(2,20)12(18)19/h4-5,15,20H,3,6H2,1-2H3,(H,18,19).
What are the key properties of 3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)-2-hydroxy-2-methylpropanoic acid?
3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 330.27 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122060946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).