(1S,5R)-1,3-dimethyl-3-azabicyclo[3.1.0]hexane

C7H13N — CID 147184250

IUPAC(1S,5R)-1,3-dimethyl-3-azabicyclo[3.1.0]hexane
SMILESCN1C[C@@H]2C[C@]2(C)C1
InChIInChI=1S/C7H13N/c1-7-3-6(7)4-8(2)5-7/h6H,3-5H2,1-2H3/t6-,7+/m0/s1
InChIKeyCAEAVTHQAYVVTE-NKWVEPMBSA-N
MW111.19 g/mol
LogP0.96
Rot. Bonds

About (1S,5R)-1,3-dimethyl-3-azabicyclo[3.1.0]hexane

(1S,5R)-1,3-dimethyl-3-azabicyclo[3.1.0]hexane (PubChem CID 147184250) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is (1S,5R)-1,3-dimethyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-1,3-dimethyl-3-azabicyclo[3.1.0]hexane
PubChem CID147184250
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name(1S,5R)-1,3-dimethyl-3-azabicyclo[3.1.0]hexane
SMILESCN1C[C@@H]2C[C@]2(C)C1
InChIInChI=1S/C7H13N/c1-7-3-6(7)4-8(2)5-7/h6H,3-5H2,1-2H3/t6-,7+/m0/s1
InChIKeyCAEAVTHQAYVVTE-NKWVEPMBSA-N
XLogP0.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1,3-dimethyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-1,3-dimethyl-3-azabicyclo[3.1.0]hexane (CID 147184250) is (1S,5R)-1,3-dimethyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-1,3-dimethyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-1,3-dimethyl-3-azabicyclo[3.1.0]hexane is CN1C[C@@H]2C[C@]2(C)C1.
What is the InChIKey of (1S,5R)-1,3-dimethyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is CAEAVTHQAYVVTE-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H13N/c1-7-3-6(7)4-8(2)5-7/h6H,3-5H2,1-2H3/t6-,7+/m0/s1.
What are the key properties of (1S,5R)-1,3-dimethyl-3-azabicyclo[3.1.0]hexane?
(1S,5R)-1,3-dimethyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 111.19 g/mol, XLogP of 0.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1,3-dimethyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 147184250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).