tert-butyl (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate

C11H16F3NO3 — CID 162416767

IUPACtert-butyl (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H]2[C@@H]1[C@@H]2C(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-10(2,3)18-9(16)15-4-5-17-8-6(7(8)15)11(12,13)14/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m0/s1
InChIKeyNRJCELFQSKDANQ-BIIVOSGPSA-N
MW267.25 g/mol
LogP2.18
Rot. Bonds

About tert-butyl (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate

tert-butyl (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate (PubChem CID 162416767) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is tert-butyl (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate
PubChem CID162416767
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Nametert-butyl (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCO[C@H]2[C@@H]1[C@@H]2C(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-10(2,3)18-9(16)15-4-5-17-8-6(7(8)15)11(12,13)14/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m0/s1
InChIKeyNRJCELFQSKDANQ-BIIVOSGPSA-N
XLogP2.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate?
The IUPAC name of tert-butyl (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate (CID 162416767) is tert-butyl (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate?
The canonical SMILES for tert-butyl (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CCO[C@H]2[C@@H]1[C@@H]2C(F)(F)F.
What is the InChIKey of tert-butyl (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate?
The InChIKey is NRJCELFQSKDANQ-BIIVOSGPSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-10(2,3)18-9(16)15-4-5-17-8-6(7(8)15)11(12,13)14/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m0/s1.
What are the key properties of tert-butyl (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate?
tert-butyl (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate has a molecular weight of 267.25 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,6S,7S)-7-(trifluoromethyl)-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxylate is sourced from PubChem (CID 162416767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).