dimethyl 2-(4-methylsulfonylphenyl)piperidine-1,4-dicarboxylate;methyl 2-(4-methylsulfonylphenyl)piperidine-4-carboxylate;hydrochloride

C30H41ClN2O10S2 — CID 159146206

IUPACdimethyl 2-(4-methylsulfonylphenyl)piperidine-1,4-dicarboxylate;methyl 2-(4-methylsulfonylphenyl)piperidine-4-carboxylate;hydrochloride
SMILESCOC(=O)C1CCN(C(=O)OC)C(c2ccc(S(C)(=O)=O)cc2)C1.COC(=O)C1CCNC(c2ccc(S(C)(=O)=O)cc2)C1.Cl
InChIInChI=1S/C16H21NO6S.C14H19NO4S.ClH/c1-22-15(18)12-8-9-17(16(19)23-2)14(10-12)11-4-6-13(7-5-11)24(3,20)21;1-19-14(16)11-7-8-15-13(9-11)10-3-5-12(6-4-10)20(2,17)18;/h4-7,12,14H,8-10H2,1-3H3;3-6,11,13,15H,7-9H2,1-2H3;1H
InChIKeyKISCVUVMPXMAEB-UHFFFAOYSA-N
MW689.25 g/mol
LogP3.51
Rot. Bonds6

About dimethyl 2-(4-methylsulfonylphenyl)piperidine-1,4-dicarboxylate;methyl 2-(4-methylsulfonylphenyl)piperidine-4-carboxylate;hydrochloride

dimethyl 2-(4-methylsulfonylphenyl)piperidine-1,4-dicarboxylate;methyl 2-(4-methylsulfonylphenyl)piperidine-4-carboxylate;hydrochloride (PubChem CID 159146206) has the molecular formula C30H41ClN2O10S2 and a molecular weight of 689.25 g/mol. Its IUPAC name is dimethyl 2-(4-methylsulfonylphenyl)piperidine-1,4-dicarboxylate;methyl 2-(4-methylsulfonylphenyl)piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Namedimethyl 2-(4-methylsulfonylphenyl)piperidine-1,4-dicarboxylate;methyl 2-(4-methylsulfonylphenyl)piperidine-4-carboxylate;hydrochloride
PubChem CID159146206
Molecular FormulaC30H41ClN2O10S2
Molecular Weight689.25 g/mol
Exact Mass688.19
IUPAC Namedimethyl 2-(4-methylsulfonylphenyl)piperidine-1,4-dicarboxylate;methyl 2-(4-methylsulfonylphenyl)piperidine-4-carboxylate;hydrochloride
SMILESCOC(=O)C1CCN(C(=O)OC)C(c2ccc(S(C)(=O)=O)cc2)C1.COC(=O)C1CCNC(c2ccc(S(C)(=O)=O)cc2)C1.Cl
InChIInChI=1S/C16H21NO6S.C14H19NO4S.ClH/c1-22-15(18)12-8-9-17(16(19)23-2)14(10-12)11-4-6-13(7-5-11)24(3,20)21;1-19-14(16)11-7-8-15-13(9-11)10-3-5-12(6-4-10)20(2,17)18;/h4-7,12,14H,8-10H2,1-3H3;3-6,11,13,15H,7-9H2,1-2H3;1H
InChIKeyKISCVUVMPXMAEB-UHFFFAOYSA-N
XLogP3.51
TPSA162.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.25
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66734931
dimethyl 2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylate;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride
CID 162092676
1-methoxycarbonyl-2-(4-methylsulfonylphenyl)piperidine-4-carboxylic acid;methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-methylsulfonylphenyl)piperidine-1-carboxylate
CID 66732667
methyl (2S,4R)-2-phenylpiperidine-4-carboxylate
CID 51441743
dimethyl 2-(3,5-dichlorophenyl)piperidine-1,4-dicarboxylate
CID 68503986
dimethyl 2-(3,4,5-trifluorophenyl)piperidine-1,4-dicarboxylate
CID 66734904
dimethyl 2-(4-chloro-3,5-difluorophenyl)piperidine-1,4-dicarboxylate
CID 66734743
dimethyl 2-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylate;2-[3-fluoro-4-(trifluoromethyl)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 158130940
2-(2-chloro-4-fluorophenyl)piperidine-1,4-dicarboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)piperidine-4-carboxylate;hydrochloride
CID 66731695
(2R)-2-(4-methylsulfonylphenyl)piperidine;hydrochloride
CID 171195302
methyl (2R,4S)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 154715478
methyl 2-(2-fluorophenyl)piperidine-4-carboxylate
CID 105498960

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-methylsulfonylphenyl)piperidine-1,4-dicarboxylate;methyl 2-(4-methylsulfonylphenyl)piperidine-4-carboxylate;hydrochloride?
The IUPAC name of dimethyl 2-(4-methylsulfonylphenyl)piperidine-1,4-dicarboxylate;methyl 2-(4-methylsulfonylphenyl)piperidine-4-carboxylate;hydrochloride (CID 159146206) is dimethyl 2-(4-methylsulfonylphenyl)piperidine-1,4-dicarboxylate;methyl 2-(4-methylsulfonylphenyl)piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for dimethyl 2-(4-methylsulfonylphenyl)piperidine-1,4-dicarboxylate;methyl 2-(4-methylsulfonylphenyl)piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for dimethyl 2-(4-methylsulfonylphenyl)piperidine-1,4-dicarboxylate;methyl 2-(4-methylsulfonylphenyl)piperidine-4-carboxylate;hydrochloride is COC(=O)C1CCN(C(=O)OC)C(c2ccc(S(C)(=O)=O)cc2)C1.COC(=O)C1CCNC(c2ccc(S(C)(=O)=O)cc2)C1.Cl.
What is the InChIKey of dimethyl 2-(4-methylsulfonylphenyl)piperidine-1,4-dicarboxylate;methyl 2-(4-methylsulfonylphenyl)piperidine-4-carboxylate;hydrochloride?
The InChIKey is KISCVUVMPXMAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S.C14H19NO4S.ClH/c1-22-15(18)12-8-9-17(16(19)23-2)14(10-12)11-4-6-13(7-5-11)24(3,20)21;1-19-14(16)11-7-8-15-13(9-11)10-3-5-12(6-4-10)20(2,17)18;/h4-7,12,14H,8-10H2,1-3H3;3-6,11,13,15H,7-9H2,1-2H3;1H.
What are the key properties of dimethyl 2-(4-methylsulfonylphenyl)piperidine-1,4-dicarboxylate;methyl 2-(4-methylsulfonylphenyl)piperidine-4-carboxylate;hydrochloride?
dimethyl 2-(4-methylsulfonylphenyl)piperidine-1,4-dicarboxylate;methyl 2-(4-methylsulfonylphenyl)piperidine-4-carboxylate;hydrochloride has a molecular weight of 689.25 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-methylsulfonylphenyl)piperidine-1,4-dicarboxylate;methyl 2-(4-methylsulfonylphenyl)piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 159146206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).