3-amino-4-[4-azido-2-(trifluoromethyl)benzoyl]oxy-4-oxobutanoic acid

C12H9F3N4O5 — CID 175209230

IUPAC3-amino-4-[4-azido-2-(trifluoromethyl)benzoyl]oxy-4-oxobutanoic acid
SMILES[N-]=[N+]=Nc1ccc(C(=O)OC(=O)C(N)CC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N4O5/c13-12(14,15)7-3-5(18-19-17)1-2-6(7)10(22)24-11(23)8(16)4-9(20)21/h1-3,8H,4,16H2,(H,20,21)
InChIKeyXMCFCDAOAJSZSU-UHFFFAOYSA-N
MW346.22 g/mol
LogP2.13
Rot. Bonds5

About 3-amino-4-[4-azido-2-(trifluoromethyl)benzoyl]oxy-4-oxobutanoic acid

3-amino-4-[4-azido-2-(trifluoromethyl)benzoyl]oxy-4-oxobutanoic acid (PubChem CID 175209230) has the molecular formula C12H9F3N4O5 and a molecular weight of 346.22 g/mol. Its IUPAC name is 3-amino-4-[4-azido-2-(trifluoromethyl)benzoyl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[4-azido-2-(trifluoromethyl)benzoyl]oxy-4-oxobutanoic acid
PubChem CID175209230
Molecular FormulaC12H9F3N4O5
Molecular Weight346.22 g/mol
Exact Mass346.05
IUPAC Name3-amino-4-[4-azido-2-(trifluoromethyl)benzoyl]oxy-4-oxobutanoic acid
SMILES[N-]=[N+]=Nc1ccc(C(=O)OC(=O)C(N)CC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C12H9F3N4O5/c13-12(14,15)7-3-5(18-19-17)1-2-6(7)10(22)24-11(23)8(16)4-9(20)21/h1-3,8H,4,16H2,(H,20,21)
InChIKeyXMCFCDAOAJSZSU-UHFFFAOYSA-N
XLogP2.13
TPSA155.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[4-azido-2-(trifluoromethyl)benzoyl]amino]acetyl]amino]acetic acid
CID 155446838
4-(3-azidophenyl)-2-(trifluoromethyl)benzoic acid
CID 155436745
4-azido-1-chloro-2-(trifluoromethyl)benzene
CID 43154616
2,2-dimethylpropyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91730603
benzyl 4-hydroxy-2-(trifluoromethyl)benzoate
CID 66761869
(3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79015985
3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79021947
(3S)-3-amino-4-oxo-4-prop-1-en-2-yloxybutanoic acid
CID 139715673
3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 79021977
3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 84706912
3-[4-azido-2-(trifluoromethyl)phenyl]-2-fluoropyridine
CID 163286692
2-(dimethylamino)ethyl 4-fluoro-2-(trifluoromethyl)benzoate
CID 91693948

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-azido-2-(trifluoromethyl)benzoyl]oxy-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[4-azido-2-(trifluoromethyl)benzoyl]oxy-4-oxobutanoic acid (CID 175209230) is 3-amino-4-[4-azido-2-(trifluoromethyl)benzoyl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[4-azido-2-(trifluoromethyl)benzoyl]oxy-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[4-azido-2-(trifluoromethyl)benzoyl]oxy-4-oxobutanoic acid is [N-]=[N+]=Nc1ccc(C(=O)OC(=O)C(N)CC(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 3-amino-4-[4-azido-2-(trifluoromethyl)benzoyl]oxy-4-oxobutanoic acid?
The InChIKey is XMCFCDAOAJSZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O5/c13-12(14,15)7-3-5(18-19-17)1-2-6(7)10(22)24-11(23)8(16)4-9(20)21/h1-3,8H,4,16H2,(H,20,21).
What are the key properties of 3-amino-4-[4-azido-2-(trifluoromethyl)benzoyl]oxy-4-oxobutanoic acid?
3-amino-4-[4-azido-2-(trifluoromethyl)benzoyl]oxy-4-oxobutanoic acid has a molecular weight of 346.22 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-azido-2-(trifluoromethyl)benzoyl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 175209230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).