bicyclo[5.1.0]octane;1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone

C20H35NO — CID 67723135

IUPACbicyclo[5.1.0]octane;1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone
SMILESC1CCC2CC2CC1.CC(=O)C1NCC2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C12H21NO.C8H14/c1-8(14)10-12(4)6-5-9(7-13-10)11(12,2)3;1-2-4-7-6-8(7)5-3-1/h9-10,13H,5-7H2,1-4H3;7-8H,1-6H2/t9?,10?,12-;/m1./s1
InChIKeyJXCIFBRXQFOAEX-XKXUPEEESA-N
MW305.51 g/mol
LogP4.58
Rot. Bonds1

About bicyclo[5.1.0]octane;1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone

bicyclo[5.1.0]octane;1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone (PubChem CID 67723135) has the molecular formula C20H35NO and a molecular weight of 305.51 g/mol. Its IUPAC name is bicyclo[5.1.0]octane;1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone.

Molecular Properties

Compound Namebicyclo[5.1.0]octane;1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone
PubChem CID67723135
Molecular FormulaC20H35NO
Molecular Weight305.51 g/mol
Exact Mass305.27
IUPAC Namebicyclo[5.1.0]octane;1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone
SMILESC1CCC2CC2CC1.CC(=O)C1NCC2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C12H21NO.C8H14/c1-8(14)10-12(4)6-5-9(7-13-10)11(12,2)3;1-2-4-7-6-8(7)5-3-1/h9-10,13H,5-7H2,1-4H3;7-8H,1-6H2/t9?,10?,12-;/m1./s1
InChIKeyJXCIFBRXQFOAEX-XKXUPEEESA-N
XLogP4.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bicyclo[5.1.0]octane;1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone?
The IUPAC name of bicyclo[5.1.0]octane;1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone (CID 67723135) is bicyclo[5.1.0]octane;1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone.
What is the SMILES notation for bicyclo[5.1.0]octane;1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone?
The canonical SMILES for bicyclo[5.1.0]octane;1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone is C1CCC2CC2CC1.CC(=O)C1NCC2CC[C@@]1(C)C2(C)C.
What is the InChIKey of bicyclo[5.1.0]octane;1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone?
The InChIKey is JXCIFBRXQFOAEX-XKXUPEEESA-N. The full InChI is InChI=1S/C12H21NO.C8H14/c1-8(14)10-12(4)6-5-9(7-13-10)11(12,2)3;1-2-4-7-6-8(7)5-3-1/h9-10,13H,5-7H2,1-4H3;7-8H,1-6H2/t9?,10?,12-;/m1./s1.
What are the key properties of bicyclo[5.1.0]octane;1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone?
bicyclo[5.1.0]octane;1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone has a molecular weight of 305.51 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[5.1.0]octane;1-[(1S)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octan-2-yl]ethanone is sourced from PubChem (CID 67723135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).