1-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one

C18H27NO3S — CID 96568595

IUPAC1-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
SMILESCc1cccc([C@H]2CCCCN2C(=O)CCCS(C)(=O)=O)c1C
InChIInChI=1S/C18H27NO3S/c1-14-8-6-9-16(15(14)2)17-10-4-5-12-19(17)18(20)11-7-13-23(3,21)22/h6,8-9,17H,4-5,7,10-13H2,1-3H3/t17-/m1/s1
InChIKeyXZUPFDYDGNPPCU-QGZVFWFLSA-N
MW337.49 g/mol
LogP3.18
Rot. Bonds5

About 1-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one

1-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one (PubChem CID 96568595) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
PubChem CID96568595
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name1-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
SMILESCc1cccc([C@H]2CCCCN2C(=O)CCCS(C)(=O)=O)c1C
InChIInChI=1S/C18H27NO3S/c1-14-8-6-9-16(15(14)2)17-10-4-5-12-19(17)18(20)11-7-13-23(3,21)22/h6,8-9,17H,4-5,7,10-13H2,1-3H3/t17-/m1/s1
InChIKeyXZUPFDYDGNPPCU-QGZVFWFLSA-N
XLogP3.18
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119336667
2-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]ethanone
CID 119336658
1-[(2R)-2-(1-methylpyrrol-2-yl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
CID 97219859
1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propan-1-one
CID 126781585
2-(4-aminophenyl)-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119800953
4-amino-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120593188
4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid
CID 124607930
4-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid
CID 124607931
1-[2-(2,3-dimethylphenyl)piperidin-1-yl]-2-thiomorpholin-3-ylethanone;hydrochloride
CID 119939972
(3-aminocyclohexyl)-[2-(2,3-dimethylphenyl)piperidin-1-yl]methanone;hydrochloride
CID 119806563
2-[2-(2,3-dimethylphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120976383
[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119800987

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one (CID 96568595) is 1-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one is Cc1cccc([C@H]2CCCCN2C(=O)CCCS(C)(=O)=O)c1C.
What is the InChIKey of 1-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one?
The InChIKey is XZUPFDYDGNPPCU-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-14-8-6-9-16(15(14)2)17-10-4-5-12-19(17)18(20)11-7-13-23(3,21)22/h6,8-9,17H,4-5,7,10-13H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one?
1-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one has a molecular weight of 337.49 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 96568595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).