6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid

C11H16F3NO4 — CID 173339424

IUPAC6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
SMILESCC(C)(C)OC(=O)NC(C=CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-7(4-5-8(16)17)6-11(12,13)14/h4-5,7H,6H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyKETJALKHBGDMSH-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.47
Rot. Bonds4

About 6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid

6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid (PubChem CID 173339424) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is 6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid.

Molecular Properties

Compound Name6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
PubChem CID173339424
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Name6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid
SMILESCC(C)(C)OC(=O)NC(C=CC(=O)O)CC(F)(F)F
InChIInChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-7(4-5-8(16)17)6-11(12,13)14/h4-5,7H,6H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyKETJALKHBGDMSH-UHFFFAOYSA-N
XLogP2.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid?
The IUPAC name of 6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid (CID 173339424) is 6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid.
What is the SMILES notation for 6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid?
The canonical SMILES for 6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid is CC(C)(C)OC(=O)NC(C=CC(=O)O)CC(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid?
The InChIKey is KETJALKHBGDMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-7(4-5-8(16)17)6-11(12,13)14/h4-5,7H,6H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid?
6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid has a molecular weight of 283.25 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoic acid is sourced from PubChem (CID 173339424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).