1-[(3R,4S)-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one

C18H25NO — CID 67020292

IUPAC1-[(3R,4S)-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one
SMILESCCC(=O)[C@@H]1C2CCC(CN2)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C18H25NO/c1-3-17(20)18-15(14-7-4-12(2)5-8-14)10-13-6-9-16(18)19-11-13/h4-5,7-8,13,15-16,18-19H,3,6,9-11H2,1-2H3/t13?,15-,16?,18-/m0/s1
InChIKeyXDLOBQBVSNOHRE-KQZOUJJXSA-N
MW271.40 g/mol
LogP3.45
Rot. Bonds3

About 1-[(3R,4S)-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one

1-[(3R,4S)-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one (PubChem CID 67020292) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one
PubChem CID67020292
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name1-[(3R,4S)-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one
SMILESCCC(=O)[C@@H]1C2CCC(CN2)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C18H25NO/c1-3-17(20)18-15(14-7-4-12(2)5-8-14)10-13-6-9-16(18)19-11-13/h4-5,7-8,13,15-16,18-19H,3,6,9-11H2,1-2H3/t13?,15-,16?,18-/m0/s1
InChIKeyXDLOBQBVSNOHRE-KQZOUJJXSA-N
XLogP3.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3R,4S)-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one?
The IUPAC name of 1-[(3R,4S)-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one (CID 67020292) is 1-[(3R,4S)-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one is CCC(=O)[C@@H]1C2CCC(CN2)C[C@H]1c1ccc(C)cc1.
What is the InChIKey of 1-[(3R,4S)-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one?
The InChIKey is XDLOBQBVSNOHRE-KQZOUJJXSA-N. The full InChI is InChI=1S/C18H25NO/c1-3-17(20)18-15(14-7-4-12(2)5-8-14)10-13-6-9-16(18)19-11-13/h4-5,7-8,13,15-16,18-19H,3,6,9-11H2,1-2H3/t13?,15-,16?,18-/m0/s1.
What are the key properties of 1-[(3R,4S)-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one?
1-[(3R,4S)-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one has a molecular weight of 271.40 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one is sourced from PubChem (CID 67020292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).