2-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5,5-trimethylhexan-3-one

C19H36N2O — CID 168726970

IUPAC2-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5,5-trimethylhexan-3-one
SMILESCC(C)(C)CC(=O)C(C)(C)N1CC2CCC(C1)N2C(C)(C)C
InChIInChI=1S/C19H36N2O/c1-17(2,3)11-16(22)19(7,8)20-12-14-9-10-15(13-20)21(14)18(4,5)6/h14-15H,9-13H2,1-8H3
InChIKeyGXWCBBRTHNKEFU-UHFFFAOYSA-N
MW308.51 g/mol
LogP3.72
Rot. Bonds3

About 2-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5,5-trimethylhexan-3-one

2-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5,5-trimethylhexan-3-one (PubChem CID 168726970) has the molecular formula C19H36N2O and a molecular weight of 308.51 g/mol. Its IUPAC name is 2-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5,5-trimethylhexan-3-one.

Molecular Properties

Compound Name2-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5,5-trimethylhexan-3-one
PubChem CID168726970
Molecular FormulaC19H36N2O
Molecular Weight308.51 g/mol
Exact Mass308.28
IUPAC Name2-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5,5-trimethylhexan-3-one
SMILESCC(C)(C)CC(=O)C(C)(C)N1CC2CCC(C1)N2C(C)(C)C
InChIInChI=1S/C19H36N2O/c1-17(2,3)11-16(22)19(7,8)20-12-14-9-10-15(13-20)21(14)18(4,5)6/h14-15H,9-13H2,1-8H3
InChIKeyGXWCBBRTHNKEFU-UHFFFAOYSA-N
XLogP3.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5,5-trimethylhexan-3-one?
The IUPAC name of 2-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5,5-trimethylhexan-3-one (CID 168726970) is 2-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5,5-trimethylhexan-3-one.
What is the SMILES notation for 2-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5,5-trimethylhexan-3-one?
The canonical SMILES for 2-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5,5-trimethylhexan-3-one is CC(C)(C)CC(=O)C(C)(C)N1CC2CCC(C1)N2C(C)(C)C.
What is the InChIKey of 2-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5,5-trimethylhexan-3-one?
The InChIKey is GXWCBBRTHNKEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O/c1-17(2,3)11-16(22)19(7,8)20-12-14-9-10-15(13-20)21(14)18(4,5)6/h14-15H,9-13H2,1-8H3.
What are the key properties of 2-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5,5-trimethylhexan-3-one?
2-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5,5-trimethylhexan-3-one has a molecular weight of 308.51 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-tert-butyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2,5,5-trimethylhexan-3-one is sourced from PubChem (CID 168726970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).