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

C19H27NO — CID 24895816

IUPAC1-[(3R,4S)-6-methyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one
SMILESCCC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(C)cc1)CN2C
InChIInChI=1S/C19H27NO/c1-4-18(21)19-16(15-8-5-13(2)6-9-15)11-14-7-10-17(19)20(3)12-14/h5-6,8-9,14,16-17,19H,4,7,10-12H2,1-3H3/t14?,16-,17?,19-/m0/s1
InChIKeyXWCVWWQBKBWVBE-DRWNQKMKSA-N
MW285.43 g/mol
LogP3.79
Rot. Bonds3

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

1-[(3R,4S)-6-methyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one (PubChem CID 24895816) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is 1-[(3R,4S)-6-methyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-6-methyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one
PubChem CID24895816
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name1-[(3R,4S)-6-methyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one
SMILESCCC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(C)cc1)CN2C
InChIInChI=1S/C19H27NO/c1-4-18(21)19-16(15-8-5-13(2)6-9-15)11-14-7-10-17(19)20(3)12-14/h5-6,8-9,14,16-17,19H,4,7,10-12H2,1-3H3/t14?,16-,17?,19-/m0/s1
InChIKeyXWCVWWQBKBWVBE-DRWNQKMKSA-N
XLogP3.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[(3S,4S)-6-benzyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one
CID 67020357
1-[(2R,3S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 57219794
1-[(3R,4S)-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one
CID 67020292
1-[3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one
CID 67020293
1-[(1R,2S,3S,5S)-8-methyl-3-(4-phenylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 10404601
1-[(2S,3S)-8-methyl-3-[4-(1-methylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 18396809
1-[(1R,2S,3S,5S)-8-methyl-3-(4-propan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 10424842
1-[(1R,2S,3S,5S)-3-[4-(1,5-dimethylpyrrol-2-yl)phenyl]-8-azabicyclo[3.2.1]octan-2-yl]propan-1-one
CID 101101842
(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 10491526
(E)-5-iodo-1-[(1R,2S,3S,5S)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]pent-4-en-1-one
CID 101167095
1-[3-(4-prop-1-en-2-ylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one
CID 67020381
(4-methylphenyl) (3S,5R)-8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 59919535

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-6-methyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one?
The IUPAC name of 1-[(3R,4S)-6-methyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one (CID 24895816) is 1-[(3R,4S)-6-methyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one.
What is the SMILES notation for 1-[(3R,4S)-6-methyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one?
The canonical SMILES for 1-[(3R,4S)-6-methyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one is CCC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(C)cc1)CN2C.
What is the InChIKey of 1-[(3R,4S)-6-methyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one?
The InChIKey is XWCVWWQBKBWVBE-DRWNQKMKSA-N. The full InChI is InChI=1S/C19H27NO/c1-4-18(21)19-16(15-8-5-13(2)6-9-15)11-14-7-10-17(19)20(3)12-14/h5-6,8-9,14,16-17,19H,4,7,10-12H2,1-3H3/t14?,16-,17?,19-/m0/s1.
What are the key properties of 1-[(3R,4S)-6-methyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one?
1-[(3R,4S)-6-methyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one has a molecular weight of 285.43 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-6-methyl-3-(4-methylphenyl)-6-azabicyclo[3.2.2]nonan-4-yl]propan-1-one is sourced from PubChem (CID 24895816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).