3-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one

C11H19NO — CID 170676452

IUPAC3-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one
SMILESCC(C)N1CC2CC(=O)CC(C2)C1
InChIInChI=1S/C11H19NO/c1-8(2)12-6-9-3-10(7-12)5-11(13)4-9/h8-10H,3-7H2,1-2H3
InChIKeyCOQWARSTSUNPCN-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.70
Rot. Bonds1

About 3-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one

3-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one (PubChem CID 170676452) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name3-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one
PubChem CID170676452
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one
SMILESCC(C)N1CC2CC(=O)CC(C2)C1
InChIInChI=1S/C11H19NO/c1-8(2)12-6-9-3-10(7-12)5-11(13)4-9/h8-10H,3-7H2,1-2H3
InChIKeyCOQWARSTSUNPCN-UHFFFAOYSA-N
XLogP1.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Methyl-3-azabicyclo[3.3.1]nonan-9-one
CID 541498
3-Cyclopropyl-3-azabicyclo(3.3.1)nonan-9-one
CID 43810850
3-Methyl-3-azabicyclo[3.3.1]nonan-7-onehydrochloride
CID 155973300
(1R,5S)-2-methyl-2-azabicyclo[3.3.1]nonan-8-one
CID 131180143
(1S,5S,8S)-2,4,8-trimethyl-2-azabicyclo[3.3.1]nonan-9-one
CID 134858409
(6R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-one
CID 15068661
(6S)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-one
CID 15068662
(6R)-6-(dimethylamino)-3-ethyl-3-azabicyclo[3.3.1]nonan-9-one
CID 15068663
(6S)-6-(dimethylamino)-3-ethyl-3-azabicyclo[3.3.1]nonan-9-one
CID 15068664
(6R)-3-butyl-6-(dimethylamino)-3-azabicyclo[3.3.1]nonan-9-one
CID 15068665
(6S)-3-butyl-6-(dimethylamino)-3-azabicyclo[3.3.1]nonan-9-one
CID 15068666
(6R)-6-(diethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-one
CID 15068667

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one?
The IUPAC name of 3-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one (CID 170676452) is 3-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for 3-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for 3-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one is CC(C)N1CC2CC(=O)CC(C2)C1.
What is the InChIKey of 3-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one?
The InChIKey is COQWARSTSUNPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-8(2)12-6-9-3-10(7-12)5-11(13)4-9/h8-10H,3-7H2,1-2H3.
What are the key properties of 3-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one?
3-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one has a molecular weight of 181.28 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-3-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 170676452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).