[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate

C17H26F3NO3 — CID 100899085

IUPAC[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
SMILESCC1(C)[C@@H]2OCCC[C@H]2[C@H]1OC(=O)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C17H26F3NO3/c1-16(2)13-12(4-3-9-23-13)14(16)24-15(22)11-5-7-21(8-6-11)10-17(18,19)20/h11-14H,3-10H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeySUHNNNNXZODXKR-MGPQQGTHSA-N
MW349.39 g/mol
LogP3.01
Rot. Bonds3

About [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate

[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate (PubChem CID 100899085) has the molecular formula C17H26F3NO3 and a molecular weight of 349.39 g/mol. Its IUPAC name is [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
PubChem CID100899085
Molecular FormulaC17H26F3NO3
Molecular Weight349.39 g/mol
Exact Mass349.19
IUPAC Name[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
SMILESCC1(C)[C@@H]2OCCC[C@H]2[C@H]1OC(=O)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C17H26F3NO3/c1-16(2)13-12(4-3-9-23-13)14(16)24-15(22)11-5-7-21(8-6-11)10-17(18,19)20/h11-14H,3-10H2,1-2H3/t12-,13-,14-/m1/s1
InChIKeySUHNNNNXZODXKR-MGPQQGTHSA-N
XLogP3.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate?
The IUPAC name of [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate (CID 100899085) is [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate.
What is the SMILES notation for [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate?
The canonical SMILES for [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate is CC1(C)[C@@H]2OCCC[C@H]2[C@H]1OC(=O)C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate?
The InChIKey is SUHNNNNXZODXKR-MGPQQGTHSA-N. The full InChI is InChI=1S/C17H26F3NO3/c1-16(2)13-12(4-3-9-23-13)14(16)24-15(22)11-5-7-21(8-6-11)10-17(18,19)20/h11-14H,3-10H2,1-2H3/t12-,13-,14-/m1/s1.
What are the key properties of [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate?
[(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl] 1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate is sourced from PubChem (CID 100899085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).