3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1-carboxylic acid

C15H27NO4S — CID 79620250

IUPAC3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(CC2CCCN(S(C)(=O)=O)C2)(C(=O)O)C1
InChIInChI=1S/C15H27NO4S/c1-12-5-3-7-15(9-12,14(17)18)10-13-6-4-8-16(11-13)21(2,19)20/h12-13H,3-11H2,1-2H3,(H,17,18)
InChIKeyRTTWCFWHMTZSKU-UHFFFAOYSA-N
MW317.45 g/mol
LogP2.33
Rot. Bonds4

About 3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1-carboxylic acid

3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 79620250) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is 3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID79620250
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC Name3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(CC2CCCN(S(C)(=O)=O)C2)(C(=O)O)C1
InChIInChI=1S/C15H27NO4S/c1-12-5-3-7-15(9-12,14(17)18)10-13-6-4-8-16(11-13)21(2,19)20/h12-13H,3-11H2,1-2H3,(H,17,18)
InChIKeyRTTWCFWHMTZSKU-UHFFFAOYSA-N
XLogP2.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-3-carboxylic acid
CID 79611219
2-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclopentan-1-ol
CID 79609530
3-amino-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexan-1-ol
CID 80561478
1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexan-1-ol
CID 79610971
1-[1-(aminomethyl)cyclobutyl]-2-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 116600281
3-ethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 79610477
3-[[1-(chloromethyl)cyclopropyl]methyl]-1-methylsulfonylpiperidine
CID 79622239
[3-[(1-methylsulfonylpiperidin-3-yl)methyl]oxolan-3-yl]methanol
CID 79623271
3-fluoro-3-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclobutan-1-amine
CID 112563941
4-hydroxy-4-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexan-1-one
CID 79610502
3-[(1-methylsulfonylpiperidin-3-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 79612923
1-[[(1-methylsulfonylpiperidine-3-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81369622

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1-carboxylic acid (CID 79620250) is 3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1-carboxylic acid is CC1CCCC(CC2CCCN(S(C)(=O)=O)C2)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RTTWCFWHMTZSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4S/c1-12-5-3-7-15(9-12,14(17)18)10-13-6-4-8-16(11-13)21(2,19)20/h12-13H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1-carboxylic acid?
3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 317.45 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79620250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).