1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3,4,4-trimethylpentan-1-one

C15H27NO2 — CID 63832945

IUPAC1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)N1C2CCC1CC(O)C2)C(C)(C)C
InChIInChI=1S/C15H27NO2/c1-10(15(2,3)4)7-14(18)16-11-5-6-12(16)9-13(17)8-11/h10-13,17H,5-9H2,1-4H3
InChIKeyVYSCIWFHENPDAL-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.57
Rot. Bonds2

About 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3,4,4-trimethylpentan-1-one

1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3,4,4-trimethylpentan-1-one (PubChem CID 63832945) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3,4,4-trimethylpentan-1-one
PubChem CID63832945
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Name1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3,4,4-trimethylpentan-1-one
SMILESCC(CC(=O)N1C2CCC1CC(O)C2)C(C)(C)C
InChIInChI=1S/C15H27NO2/c1-10(15(2,3)4)7-14(18)16-11-5-6-12(16)9-13(17)8-11/h10-13,17H,5-9H2,1-4H3
InChIKeyVYSCIWFHENPDAL-UHFFFAOYSA-N
XLogP2.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3,4,4-trimethylpentan-1-one?
The IUPAC name of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3,4,4-trimethylpentan-1-one (CID 63832945) is 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3,4,4-trimethylpentan-1-one is CC(CC(=O)N1C2CCC1CC(O)C2)C(C)(C)C.
What is the InChIKey of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3,4,4-trimethylpentan-1-one?
The InChIKey is VYSCIWFHENPDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO2/c1-10(15(2,3)4)7-14(18)16-11-5-6-12(16)9-13(17)8-11/h10-13,17H,5-9H2,1-4H3.
What are the key properties of 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3,4,4-trimethylpentan-1-one?
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3,4,4-trimethylpentan-1-one has a molecular weight of 253.39 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3,4,4-trimethylpentan-1-one is sourced from PubChem (CID 63832945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).