3-methyl-1-(3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one

C13H23NO — CID 176648045

IUPAC3-methyl-1-(3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one
SMILESCC(C)CC(=O)N1C(C(C)C)CC2CC21
InChIInChI=1S/C13H23NO/c1-8(2)5-13(15)14-11(9(3)4)6-10-7-12(10)14/h8-12H,5-7H2,1-4H3
InChIKeyOCGHKCBZXJVPRW-UHFFFAOYSA-N
MW209.33 g/mol
LogP2.68
Rot. Bonds3

About 3-methyl-1-(3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one

3-methyl-1-(3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one (PubChem CID 176648045) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 3-methyl-1-(3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one.

Molecular Properties

Compound Name3-methyl-1-(3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one
PubChem CID176648045
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name3-methyl-1-(3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one
SMILESCC(C)CC(=O)N1C(C(C)C)CC2CC21
InChIInChI=1S/C13H23NO/c1-8(2)5-13(15)14-11(9(3)4)6-10-7-12(10)14/h8-12H,5-7H2,1-4H3
InChIKeyOCGHKCBZXJVPRW-UHFFFAOYSA-N
XLogP2.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one?
The IUPAC name of 3-methyl-1-(3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one (CID 176648045) is 3-methyl-1-(3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one.
What is the SMILES notation for 3-methyl-1-(3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one?
The canonical SMILES for 3-methyl-1-(3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one is CC(C)CC(=O)N1C(C(C)C)CC2CC21.
What is the InChIKey of 3-methyl-1-(3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one?
The InChIKey is OCGHKCBZXJVPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO/c1-8(2)5-13(15)14-11(9(3)4)6-10-7-12(10)14/h8-12H,5-7H2,1-4H3.
What are the key properties of 3-methyl-1-(3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one?
3-methyl-1-(3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one has a molecular weight of 209.33 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-propan-2-yl-2-azabicyclo[3.1.0]hexan-2-yl)butan-1-one is sourced from PubChem (CID 176648045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).