(1R,5S,6R)-3,6-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane

C14H27N — CID 167383396

IUPAC(1R,5S,6R)-3,6-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)[C@H]1[C@@H]2CN(C(C)(C)C)C[C@]12C
InChIInChI=1S/C14H27N/c1-12(2,3)11-10-8-15(13(4,5)6)9-14(10,11)7/h10-11H,8-9H2,1-7H3/t10-,11+,14-/m0/s1
InChIKeyPFYJJQSJPFFOHJ-WDMOLILDSA-N
MW209.38 g/mol
LogP3.40
Rot. Bonds

About (1R,5S,6R)-3,6-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane

(1R,5S,6R)-3,6-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane (PubChem CID 167383396) has the molecular formula C14H27N and a molecular weight of 209.38 g/mol. Its IUPAC name is (1R,5S,6R)-3,6-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S,6R)-3,6-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane
PubChem CID167383396
Molecular FormulaC14H27N
Molecular Weight209.38 g/mol
Exact Mass209.21
IUPAC Name(1R,5S,6R)-3,6-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)[C@H]1[C@@H]2CN(C(C)(C)C)C[C@]12C
InChIInChI=1S/C14H27N/c1-12(2,3)11-10-8-15(13(4,5)6)9-14(10,11)7/h10-11H,8-9H2,1-7H3/t10-,11+,14-/m0/s1
InChIKeyPFYJJQSJPFFOHJ-WDMOLILDSA-N
XLogP3.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-3,6-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S,6R)-3,6-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane (CID 167383396) is (1R,5S,6R)-3,6-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S,6R)-3,6-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S,6R)-3,6-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane is CC(C)(C)[C@H]1[C@@H]2CN(C(C)(C)C)C[C@]12C.
What is the InChIKey of (1R,5S,6R)-3,6-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is PFYJJQSJPFFOHJ-WDMOLILDSA-N. The full InChI is InChI=1S/C14H27N/c1-12(2,3)11-10-8-15(13(4,5)6)9-14(10,11)7/h10-11H,8-9H2,1-7H3/t10-,11+,14-/m0/s1.
What are the key properties of (1R,5S,6R)-3,6-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane?
(1R,5S,6R)-3,6-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 209.38 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-3,6-ditert-butyl-1-methyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 167383396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).