3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,4,4-trifluorobutanoic acid

C11H16F3NO3 — CID 63068154

IUPAC3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(N1CCOC2CCCC21)C(F)(F)F
InChIInChI=1S/C11H16F3NO3/c12-11(13,14)9(6-10(16)17)15-4-5-18-8-3-1-2-7(8)15/h7-9H,1-6H2,(H,16,17)
InChIKeyASDVBBHWALGACI-UHFFFAOYSA-N
MW267.25 g/mol
LogP1.65
Rot. Bonds3

About 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,4,4-trifluorobutanoic acid

3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,4,4-trifluorobutanoic acid (PubChem CID 63068154) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,4,4-trifluorobutanoic acid
PubChem CID63068154
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Name3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(N1CCOC2CCCC21)C(F)(F)F
InChIInChI=1S/C11H16F3NO3/c12-11(13,14)9(6-10(16)17)15-4-5-18-8-3-1-2-7(8)15/h7-9H,1-6H2,(H,16,17)
InChIKeyASDVBBHWALGACI-UHFFFAOYSA-N
XLogP1.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,4,4-trifluorobutanoic acid (CID 63068154) is 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,4,4-trifluorobutanoic acid is O=C(O)CC(N1CCOC2CCCC21)C(F)(F)F.
What is the InChIKey of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,4,4-trifluorobutanoic acid?
The InChIKey is ASDVBBHWALGACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3/c12-11(13,14)9(6-10(16)17)15-4-5-18-8-3-1-2-7(8)15/h7-9H,1-6H2,(H,16,17).
What are the key properties of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,4,4-trifluorobutanoic acid?
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,4,4-trifluorobutanoic acid has a molecular weight of 267.25 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 63068154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).