methyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

C15H21NO4S — CID 138958146

IUPACmethyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(S(=O)(=O)c2ccc(C)cc2)[C@H](C)C1
InChIInChI=1S/C15H21NO4S/c1-11-4-6-14(7-5-11)21(18,19)16-9-8-13(10-12(16)2)15(17)20-3/h4-7,12-13H,8-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyKOCWEKTTXCDTIQ-CHWSQXEVSA-N
MW311.40 g/mol
LogP1.96
Rot. Bonds3

About methyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate

methyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 138958146) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID138958146
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CCN(S(=O)(=O)c2ccc(C)cc2)[C@H](C)C1
InChIInChI=1S/C15H21NO4S/c1-11-4-6-14(7-5-11)21(18,19)16-9-8-13(10-12(16)2)15(17)20-3/h4-7,12-13H,8-10H2,1-3H3/t12-,13-/m1/s1
InChIKeyKOCWEKTTXCDTIQ-CHWSQXEVSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 141218443
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
1-(4-methoxyphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742444
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
dimethyl (2S,3S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2,3-dicarboxylate
CID 15525265
methyl 1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylate
CID 101422096
methyl 4-(4-methylphenyl)sulfonylthiomorpholine-3-carboxylate
CID 54857195
methyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate
CID 66868655
3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-ol
CID 11777132
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetate
CID 61009164

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of methyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate (CID 138958146) is methyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for methyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for methyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is COC(=O)[C@@H]1CCN(S(=O)(=O)c2ccc(C)cc2)[C@H](C)C1.
What is the InChIKey of methyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is KOCWEKTTXCDTIQ-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11-4-6-14(7-5-11)21(18,19)16-9-8-13(10-12(16)2)15(17)20-3/h4-7,12-13H,8-10H2,1-3H3/t12-,13-/m1/s1.
What are the key properties of methyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate?
methyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 311.40 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-2-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 138958146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).