8-(2-butan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-3-one

C17H23NO — CID 62739265

IUPAC8-(2-butan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESCCC(C)c1ccccc1N1C2CCC1CC(=O)C2
InChIInChI=1S/C17H23NO/c1-3-12(2)16-6-4-5-7-17(16)18-13-8-9-14(18)11-15(19)10-13/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyNQRRQNZMUUWBGX-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.90
Rot. Bonds3

About 8-(2-butan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-3-one

8-(2-butan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 62739265) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 8-(2-butan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-(2-butan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID62739265
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name8-(2-butan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESCCC(C)c1ccccc1N1C2CCC1CC(=O)C2
InChIInChI=1S/C17H23NO/c1-3-12(2)16-6-4-5-7-17(16)18-13-8-9-14(18)11-15(19)10-13/h4-7,12-14H,3,8-11H2,1-2H3
InChIKeyNQRRQNZMUUWBGX-UHFFFAOYSA-N
XLogP3.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-(2-butan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-(2-butan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-3-one (CID 62739265) is 8-(2-butan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-(2-butan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-(2-butan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-3-one is CCC(C)c1ccccc1N1C2CCC1CC(=O)C2.
What is the InChIKey of 8-(2-butan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is NQRRQNZMUUWBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-3-12(2)16-6-4-5-7-17(16)18-13-8-9-14(18)11-15(19)10-13/h4-7,12-14H,3,8-11H2,1-2H3.
What are the key properties of 8-(2-butan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-3-one?
8-(2-butan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 257.38 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-butan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 62739265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).