3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)propanoic acid

C12H13FN2O6 — CID 122048218

IUPAC3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)propanoic acid
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(F)c1NCCC(=O)O
InChIInChI=1S/C12H13FN2O6/c1-2-21-12(18)8-5-7(15(19)20)6-9(13)11(8)14-4-3-10(16)17/h5-6,14H,2-4H2,1H3,(H,16,17)
InChIKeyLFISTPAVHDVCFA-UHFFFAOYSA-N
MW300.24 g/mol
LogP1.80
Rot. Bonds7

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

3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)propanoic acid (PubChem CID 122048218) has the molecular formula C12H13FN2O6 and a molecular weight of 300.24 g/mol. Its IUPAC name is 3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)propanoic acid.

Molecular Properties

Compound Name3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)propanoic acid
PubChem CID122048218
Molecular FormulaC12H13FN2O6
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)propanoic acid
SMILESCCOC(=O)c1cc([N+](=O)[O-])cc(F)c1NCCC(=O)O
InChIInChI=1S/C12H13FN2O6/c1-2-21-12(18)8-5-7(15(19)20)6-9(13)11(8)14-4-3-10(16)17/h5-6,14H,2-4H2,1H3,(H,16,17)
InChIKeyLFISTPAVHDVCFA-UHFFFAOYSA-N
XLogP1.80
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-2-hydroxy-2-methylpropanoic acid
CID 122060946
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
N-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide
CID 103828577
2-[2-(2,6-difluoro-4-nitroanilino)ethoxy]acetic acid
CID 114048045
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
ethyl 2-(3,5-dimethylanilino)-3,5-dinitrobenzoate
CID 132593370
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
3-(3-methoxy-5-nitroanilino)propanoic acid
CID 80737966
ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593321
2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline
CID 103828455
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)propanoic acid?
The IUPAC name of 3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)propanoic acid (CID 122048218) is 3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)propanoic acid.
What is the SMILES notation for 3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)propanoic acid?
The canonical SMILES for 3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)propanoic acid is CCOC(=O)c1cc([N+](=O)[O-])cc(F)c1NCCC(=O)O.
What is the InChIKey of 3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)propanoic acid?
The InChIKey is LFISTPAVHDVCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O6/c1-2-21-12(18)8-5-7(15(19)20)6-9(13)11(8)14-4-3-10(16)17/h5-6,14H,2-4H2,1H3,(H,16,17).
What are the key properties of 3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)propanoic acid?
3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)propanoic acid has a molecular weight of 300.24 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxycarbonyl-6-fluoro-4-nitroanilino)propanoic acid is sourced from PubChem (CID 122048218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).