bicyclo[3.1.0]hexane;1-[(1R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone

C18H31NO — CID 67723076

IUPACbicyclo[3.1.0]hexane;1-[(1R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone
SMILESC1CC2CC2C1.CC(=O)C1NCC2CC[C@]1(C)C2(C)C
InChIInChI=1S/C12H21NO.C6H10/c1-8(14)10-12(4)6-5-9(7-13-10)11(12,2)3;1-2-5-4-6(5)3-1/h9-10,13H,5-7H2,1-4H3;5-6H,1-4H2/t9?,10?,12-;/m0./s1
InChIKeyOCOXXNGJANUQBN-BRVYCKMHSA-N
MW277.45 g/mol
LogP3.80
Rot. Bonds1

About bicyclo[3.1.0]hexane;1-[(1R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone

bicyclo[3.1.0]hexane;1-[(1R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone (PubChem CID 67723076) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is bicyclo[3.1.0]hexane;1-[(1R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone.

Molecular Properties

Compound Namebicyclo[3.1.0]hexane;1-[(1R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone
PubChem CID67723076
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Namebicyclo[3.1.0]hexane;1-[(1R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone
SMILESC1CC2CC2C1.CC(=O)C1NCC2CC[C@]1(C)C2(C)C
InChIInChI=1S/C12H21NO.C6H10/c1-8(14)10-12(4)6-5-9(7-13-10)11(12,2)3;1-2-5-4-6(5)3-1/h9-10,13H,5-7H2,1-4H3;5-6H,1-4H2/t9?,10?,12-;/m0./s1
InChIKeyOCOXXNGJANUQBN-BRVYCKMHSA-N
XLogP3.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexane;1-[(1R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone?
The IUPAC name of bicyclo[3.1.0]hexane;1-[(1R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone (CID 67723076) is bicyclo[3.1.0]hexane;1-[(1R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone.
What is the SMILES notation for bicyclo[3.1.0]hexane;1-[(1R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone?
The canonical SMILES for bicyclo[3.1.0]hexane;1-[(1R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone is C1CC2CC2C1.CC(=O)C1NCC2CC[C@]1(C)C2(C)C.
What is the InChIKey of bicyclo[3.1.0]hexane;1-[(1R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone?
The InChIKey is OCOXXNGJANUQBN-BRVYCKMHSA-N. The full InChI is InChI=1S/C12H21NO.C6H10/c1-8(14)10-12(4)6-5-9(7-13-10)11(12,2)3;1-2-5-4-6(5)3-1/h9-10,13H,5-7H2,1-4H3;5-6H,1-4H2/t9?,10?,12-;/m0./s1.
What are the key properties of bicyclo[3.1.0]hexane;1-[(1R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone?
bicyclo[3.1.0]hexane;1-[(1R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone has a molecular weight of 277.45 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexane;1-[(1R)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone is sourced from PubChem (CID 67723076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).