2-methyl-2-[[5-(trifluoromethyl)-1,2-oxazole-3-carbonyl]amino]heptanoic acid

C13H17F3N2O4 — CID 175918517

IUPAC2-methyl-2-[[5-(trifluoromethyl)-1,2-oxazole-3-carbonyl]amino]heptanoic acid
SMILESCCCCCC(C)(NC(=O)c1cc(C(F)(F)F)on1)C(=O)O
InChIInChI=1S/C13H17F3N2O4/c1-3-4-5-6-12(2,11(20)21)17-10(19)8-7-9(22-18-8)13(14,15)16/h7H,3-6H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyOQLAOTFJQZESRR-UHFFFAOYSA-N
MW322.28 g/mol
LogP2.85
Rot. Bonds7

About 2-methyl-2-[[5-(trifluoromethyl)-1,2-oxazole-3-carbonyl]amino]heptanoic acid

2-methyl-2-[[5-(trifluoromethyl)-1,2-oxazole-3-carbonyl]amino]heptanoic acid (PubChem CID 175918517) has the molecular formula C13H17F3N2O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is 2-methyl-2-[[5-(trifluoromethyl)-1,2-oxazole-3-carbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[5-(trifluoromethyl)-1,2-oxazole-3-carbonyl]amino]heptanoic acid
PubChem CID175918517
Molecular FormulaC13H17F3N2O4
Molecular Weight322.28 g/mol
Exact Mass322.11
IUPAC Name2-methyl-2-[[5-(trifluoromethyl)-1,2-oxazole-3-carbonyl]amino]heptanoic acid
SMILESCCCCCC(C)(NC(=O)c1cc(C(F)(F)F)on1)C(=O)O
InChIInChI=1S/C13H17F3N2O4/c1-3-4-5-6-12(2,11(20)21)17-10(19)8-7-9(22-18-8)13(14,15)16/h7H,3-6H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyOQLAOTFJQZESRR-UHFFFAOYSA-N
XLogP2.85
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[5-(trifluoromethyl)-1,2-oxazole-3-carbonyl]amino]heptanoic acid?
The IUPAC name of 2-methyl-2-[[5-(trifluoromethyl)-1,2-oxazole-3-carbonyl]amino]heptanoic acid (CID 175918517) is 2-methyl-2-[[5-(trifluoromethyl)-1,2-oxazole-3-carbonyl]amino]heptanoic acid.
What is the SMILES notation for 2-methyl-2-[[5-(trifluoromethyl)-1,2-oxazole-3-carbonyl]amino]heptanoic acid?
The canonical SMILES for 2-methyl-2-[[5-(trifluoromethyl)-1,2-oxazole-3-carbonyl]amino]heptanoic acid is CCCCCC(C)(NC(=O)c1cc(C(F)(F)F)on1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[5-(trifluoromethyl)-1,2-oxazole-3-carbonyl]amino]heptanoic acid?
The InChIKey is OQLAOTFJQZESRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O4/c1-3-4-5-6-12(2,11(20)21)17-10(19)8-7-9(22-18-8)13(14,15)16/h7H,3-6H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-methyl-2-[[5-(trifluoromethyl)-1,2-oxazole-3-carbonyl]amino]heptanoic acid?
2-methyl-2-[[5-(trifluoromethyl)-1,2-oxazole-3-carbonyl]amino]heptanoic acid has a molecular weight of 322.28 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[5-(trifluoromethyl)-1,2-oxazole-3-carbonyl]amino]heptanoic acid is sourced from PubChem (CID 175918517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).