1-(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)-4,4-dimethylpentan-1-one

C18H33NO — CID 171421265

IUPAC1-(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)N1C2CCC1CC(C(C)(C)C)C2
InChIInChI=1S/C18H33NO/c1-17(2,3)10-9-16(20)19-14-7-8-15(19)12-13(11-14)18(4,5)6/h13-15H,7-12H2,1-6H3
InChIKeyXAMNODJNIOTIIO-UHFFFAOYSA-N
MW279.47 g/mol
LogP4.63
Rot. Bonds2

About 1-(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)-4,4-dimethylpentan-1-one

1-(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)-4,4-dimethylpentan-1-one (PubChem CID 171421265) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 1-(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name1-(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)-4,4-dimethylpentan-1-one
PubChem CID171421265
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name1-(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CCC(=O)N1C2CCC1CC(C(C)(C)C)C2
InChIInChI=1S/C18H33NO/c1-17(2,3)10-9-16(20)19-14-7-8-15(19)12-13(11-14)18(4,5)6/h13-15H,7-12H2,1-6H3
InChIKeyXAMNODJNIOTIIO-UHFFFAOYSA-N
XLogP4.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)-4,4-dimethylpentan-1-one?
The IUPAC name of 1-(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)-4,4-dimethylpentan-1-one (CID 171421265) is 1-(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 1-(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 1-(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)-4,4-dimethylpentan-1-one is CC(C)(C)CCC(=O)N1C2CCC1CC(C(C)(C)C)C2.
What is the InChIKey of 1-(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)-4,4-dimethylpentan-1-one?
The InChIKey is XAMNODJNIOTIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-17(2,3)10-9-16(20)19-14-7-8-15(19)12-13(11-14)18(4,5)6/h13-15H,7-12H2,1-6H3.
What are the key properties of 1-(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)-4,4-dimethylpentan-1-one?
1-(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)-4,4-dimethylpentan-1-one has a molecular weight of 279.47 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-8-azabicyclo[3.2.1]octan-8-yl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 171421265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).