1-[(2S,3S)-3-(3,4-dimethylphenyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one

C18H27NO — CID 166143768

IUPAC1-[(2S,3S)-3-(3,4-dimethylphenyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one
SMILESCc1ccc([C@@H]2CCCN(C(=O)C(C)C)[C@H]2C)cc1C
InChIInChI=1S/C18H27NO/c1-12(2)18(20)19-10-6-7-17(15(19)5)16-9-8-13(3)14(4)11-16/h8-9,11-12,15,17H,6-7,10H2,1-5H3/t15-,17+/m0/s1
InChIKeyLICVUVUYDKRJFP-DOTOQJQBSA-N
MW273.42 g/mol
LogP4.05
Rot. Bonds2

About 1-[(2S,3S)-3-(3,4-dimethylphenyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one

1-[(2S,3S)-3-(3,4-dimethylphenyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one (PubChem CID 166143768) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-[(2S,3S)-3-(3,4-dimethylphenyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(2S,3S)-3-(3,4-dimethylphenyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one
PubChem CID166143768
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name1-[(2S,3S)-3-(3,4-dimethylphenyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one
SMILESCc1ccc([C@@H]2CCCN(C(=O)C(C)C)[C@H]2C)cc1C
InChIInChI=1S/C18H27NO/c1-12(2)18(20)19-10-6-7-17(15(19)5)16-9-8-13(3)14(4)11-16/h8-9,11-12,15,17H,6-7,10H2,1-5H3/t15-,17+/m0/s1
InChIKeyLICVUVUYDKRJFP-DOTOQJQBSA-N
XLogP4.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-[2-[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-1-yl]-2-methylpropan-1-one
CID 92633620
2-(3,4-dimethylphenyl)cyclopentan-1-ol
CID 2758610
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 50747022
1-[2-(4-chlorophenyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 50747298
[(1S,2R)-2-(3,4-dimethylphenyl)cyclopropyl]-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 95589027
[(1R,2R)-2-(3,4-dimethylphenyl)cyclopropyl]-[(2S)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 124816489
(1R,2S,6S,7R)-4-[(2S)-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124869737
cis-(1R,2S)-2-(3,4-dimethylphenyl)cyclopropane-1-carboxylic acid
CID 51888152
3-amino-1-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 124509659
1-[3-[(2R)-2-(3,4-dimethylphenyl)pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
CID 92633130
1-[3-(3,4-dimethylphenyl)piperidin-1-yl]ethanone
CID 166143852
1-[4-[(1S,2R)-2-(3,4-dimethylphenyl)cyclopropanecarbonyl]-1,4-diazepan-1-yl]ethanone
CID 95588206

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-(3,4-dimethylphenyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(2S,3S)-3-(3,4-dimethylphenyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one (CID 166143768) is 1-[(2S,3S)-3-(3,4-dimethylphenyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(2S,3S)-3-(3,4-dimethylphenyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(2S,3S)-3-(3,4-dimethylphenyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one is Cc1ccc([C@@H]2CCCN(C(=O)C(C)C)[C@H]2C)cc1C.
What is the InChIKey of 1-[(2S,3S)-3-(3,4-dimethylphenyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is LICVUVUYDKRJFP-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H27NO/c1-12(2)18(20)19-10-6-7-17(15(19)5)16-9-8-13(3)14(4)11-16/h8-9,11-12,15,17H,6-7,10H2,1-5H3/t15-,17+/m0/s1.
What are the key properties of 1-[(2S,3S)-3-(3,4-dimethylphenyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one?
1-[(2S,3S)-3-(3,4-dimethylphenyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 273.42 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-(3,4-dimethylphenyl)-2-methylpiperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 166143768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).