(2,6-dimethylphenyl) 1-methylsulfonylpiperidine-4-carboxylate

C15H21NO4S — CID 24603261

IUPAC(2,6-dimethylphenyl) 1-methylsulfonylpiperidine-4-carboxylate
SMILESCc1cccc(C)c1OC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H21NO4S/c1-11-5-4-6-12(2)14(11)20-15(17)13-7-9-16(10-8-13)21(3,18)19/h4-6,13H,7-10H2,1-3H3
InChIKeyFQACFWAYPBAVJX-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.88
Rot. Bonds3

About (2,6-dimethylphenyl) 1-methylsulfonylpiperidine-4-carboxylate

(2,6-dimethylphenyl) 1-methylsulfonylpiperidine-4-carboxylate (PubChem CID 24603261) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 1-methylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 1-methylsulfonylpiperidine-4-carboxylate
PubChem CID24603261
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(2,6-dimethylphenyl) 1-methylsulfonylpiperidine-4-carboxylate
SMILESCc1cccc(C)c1OC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H21NO4S/c1-11-5-4-6-12(2)14(11)20-15(17)13-7-9-16(10-8-13)21(3,18)19/h4-6,13H,7-10H2,1-3H3
InChIKeyFQACFWAYPBAVJX-UHFFFAOYSA-N
XLogP1.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethylphenyl) 1-(4-chlorophenyl)sulfonylpiperidine-4-carboxylate
CID 8765614
(2,4,6-trimethylphenyl) 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 26187564
(4-chloronaphthalen-1-yl) 1-methylsulfonylpiperidine-4-carboxylate
CID 24603293
(2,6-dimethylphenyl) 1-(naphthalene-1-carbonyl)piperidine-4-carboxylate
CID 55430074
N-[2-(2,6-dimethylphenoxy)-1-phenylethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 71856544
[4-(4-chlorobenzoyl)phenyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 32759546
N-(2,6-dimethylphenyl)-4-(1-methylsulfonylpiperidin-4-yl)oxypiperidine-1-carboxamide
CID 91906267
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
5-(2,3-dimethylphenoxy)-1-methylsulfonylazepan-4-ol
CID 13192287
N-(3-methylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 17453629
N-(2,6-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 45374342
1H-indazol-5-yl 1-methylsulfonylpiperidine-4-carboxylate
CID 175983862

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 1-methylsulfonylpiperidine-4-carboxylate?
The IUPAC name of (2,6-dimethylphenyl) 1-methylsulfonylpiperidine-4-carboxylate (CID 24603261) is (2,6-dimethylphenyl) 1-methylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2,6-dimethylphenyl) 1-methylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2,6-dimethylphenyl) 1-methylsulfonylpiperidine-4-carboxylate is Cc1cccc(C)c1OC(=O)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of (2,6-dimethylphenyl) 1-methylsulfonylpiperidine-4-carboxylate?
The InChIKey is FQACFWAYPBAVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11-5-4-6-12(2)14(11)20-15(17)13-7-9-16(10-8-13)21(3,18)19/h4-6,13H,7-10H2,1-3H3.
What are the key properties of (2,6-dimethylphenyl) 1-methylsulfonylpiperidine-4-carboxylate?
(2,6-dimethylphenyl) 1-methylsulfonylpiperidine-4-carboxylate has a molecular weight of 311.40 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 1-methylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 24603261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).