1,1,1-trifluorobutan-2-yl (4R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate

C12H15F3O3 — CID 167297225

IUPAC1,1,1-trifluorobutan-2-yl (4R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCCC(OC(=O)C1CC2CC1[C@H]1OC21)C(F)(F)F
InChIInChI=1S/C12H15F3O3/c1-2-8(12(13,14)15)17-11(16)7-4-5-3-6(7)10-9(5)18-10/h5-10H,2-4H2,1H3/t5?,6?,7?,8?,9?,10-/m1/s1
InChIKeyLMDDIQMSCUEQJK-XFXATASKSA-N
MW264.24 g/mol
LogP2.29
Rot. Bonds3

About 1,1,1-trifluorobutan-2-yl (4R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate

1,1,1-trifluorobutan-2-yl (4R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate (PubChem CID 167297225) has the molecular formula C12H15F3O3 and a molecular weight of 264.24 g/mol. Its IUPAC name is 1,1,1-trifluorobutan-2-yl (4R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluorobutan-2-yl (4R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
PubChem CID167297225
Molecular FormulaC12H15F3O3
Molecular Weight264.24 g/mol
Exact Mass264.10
IUPAC Name1,1,1-trifluorobutan-2-yl (4R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCCC(OC(=O)C1CC2CC1[C@H]1OC21)C(F)(F)F
InChIInChI=1S/C12H15F3O3/c1-2-8(12(13,14)15)17-11(16)7-4-5-3-6(7)10-9(5)18-10/h5-10H,2-4H2,1H3/t5?,6?,7?,8?,9?,10-/m1/s1
InChIKeyLMDDIQMSCUEQJK-XFXATASKSA-N
XLogP2.29
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluorobutan-2-yl (4R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The IUPAC name of 1,1,1-trifluorobutan-2-yl (4R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate (CID 167297225) is 1,1,1-trifluorobutan-2-yl (4R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate.
What is the SMILES notation for 1,1,1-trifluorobutan-2-yl (4R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The canonical SMILES for 1,1,1-trifluorobutan-2-yl (4R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate is CCC(OC(=O)C1CC2CC1[C@H]1OC21)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluorobutan-2-yl (4R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The InChIKey is LMDDIQMSCUEQJK-XFXATASKSA-N. The full InChI is InChI=1S/C12H15F3O3/c1-2-8(12(13,14)15)17-11(16)7-4-5-3-6(7)10-9(5)18-10/h5-10H,2-4H2,1H3/t5?,6?,7?,8?,9?,10-/m1/s1.
What are the key properties of 1,1,1-trifluorobutan-2-yl (4R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate?
1,1,1-trifluorobutan-2-yl (4R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate has a molecular weight of 264.24 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluorobutan-2-yl (4R)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylate is sourced from PubChem (CID 167297225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).