1-methoxycarbonyl-2-(4-methylsulfonylphenyl)piperidine-4-carboxylic acid;methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-methylsulfonylphenyl)piperidine-1-carboxylate

C34H44N2O13S2 — CID 66732667

IUPAC1-methoxycarbonyl-2-(4-methylsulfonylphenyl)piperidine-4-carboxylic acid;methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-methylsulfonylphenyl)piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)C1CCN(C(=O)OC)C(c2ccc(S(C)(=O)=O)cc2)C1.COC(=O)N1CCC(C(=O)O)CC1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H25NO7S.C15H19NO6S/c1-4-27-18(22)12-17(21)14-9-10-20(19(23)26-2)16(11-14)13-5-7-15(8-6-13)28(3,24)25;1-22-15(19)16-8-7-11(14(17)18)9-13(16)10-3-5-12(6-4-10)23(2,20)21/h5-8,14,16H,4,9-12H2,1-3H3;3-6,11,13H,7-9H2,1-2H3,(H,17,18)
InChIKeyJQLWOGKAJNRYFY-UHFFFAOYSA-N
MW752.86 g/mol
LogP3.83
Rot. Bonds9

About 1-methoxycarbonyl-2-(4-methylsulfonylphenyl)piperidine-4-carboxylic acid;methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-methylsulfonylphenyl)piperidine-1-carboxylate

1-methoxycarbonyl-2-(4-methylsulfonylphenyl)piperidine-4-carboxylic acid;methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-methylsulfonylphenyl)piperidine-1-carboxylate (PubChem CID 66732667) has the molecular formula C34H44N2O13S2 and a molecular weight of 752.86 g/mol. Its IUPAC name is 1-methoxycarbonyl-2-(4-methylsulfonylphenyl)piperidine-4-carboxylic acid;methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-methylsulfonylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name1-methoxycarbonyl-2-(4-methylsulfonylphenyl)piperidine-4-carboxylic acid;methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-methylsulfonylphenyl)piperidine-1-carboxylate
PubChem CID66732667
Molecular FormulaC34H44N2O13S2
Molecular Weight752.86 g/mol
Exact Mass752.23
IUPAC Name1-methoxycarbonyl-2-(4-methylsulfonylphenyl)piperidine-4-carboxylic acid;methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-methylsulfonylphenyl)piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)C1CCN(C(=O)OC)C(c2ccc(S(C)(=O)=O)cc2)C1.COC(=O)N1CCC(C(=O)O)CC1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H25NO7S.C15H19NO6S/c1-4-27-18(22)12-17(21)14-9-10-20(19(23)26-2)16(11-14)13-5-7-15(8-6-13)28(3,24)25;1-22-15(19)16-8-7-11(14(17)18)9-13(16)10-3-5-12(6-4-10)23(2,20)21/h5-8,14,16H,4,9-12H2,1-3H3;3-6,11,13H,7-9H2,1-2H3,(H,17,18)
InChIKeyJQLWOGKAJNRYFY-UHFFFAOYSA-N
XLogP3.83
TPSA208.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.86
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 66732092
2-(2-chloro-4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid;methyl 2-(2-chloro-4-fluorophenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 158663227
4-(3-ethoxy-3-oxopropanoyl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 123828852
methyl 4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate
CID 66731991
methyl (2R,4R)-4-(3-ethoxy-3-oxopropanoyl)-2-methylpiperidine-1-carboxylate
CID 68503034
methyl 2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 66731733
dimethyl 2-(4-methylsulfonylphenyl)piperidine-1,4-dicarboxylate;methyl 2-(4-methylsulfonylphenyl)piperidine-4-carboxylate;hydrochloride
CID 159146206
dimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66734931
2-(3-tert-butylphenyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
CID 123644575
methyl (2R,4S)-2-[(4-chlorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 131730477
methyl (2R,4S)-2-(difluoromethyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 131730446
methyl (2S,4S)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
CID 68500335

Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyl-2-(4-methylsulfonylphenyl)piperidine-4-carboxylic acid;methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-methylsulfonylphenyl)piperidine-1-carboxylate?
The IUPAC name of 1-methoxycarbonyl-2-(4-methylsulfonylphenyl)piperidine-4-carboxylic acid;methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-methylsulfonylphenyl)piperidine-1-carboxylate (CID 66732667) is 1-methoxycarbonyl-2-(4-methylsulfonylphenyl)piperidine-4-carboxylic acid;methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-methylsulfonylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for 1-methoxycarbonyl-2-(4-methylsulfonylphenyl)piperidine-4-carboxylic acid;methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-methylsulfonylphenyl)piperidine-1-carboxylate?
The canonical SMILES for 1-methoxycarbonyl-2-(4-methylsulfonylphenyl)piperidine-4-carboxylic acid;methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-methylsulfonylphenyl)piperidine-1-carboxylate is CCOC(=O)CC(=O)C1CCN(C(=O)OC)C(c2ccc(S(C)(=O)=O)cc2)C1.COC(=O)N1CCC(C(=O)O)CC1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-methoxycarbonyl-2-(4-methylsulfonylphenyl)piperidine-4-carboxylic acid;methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-methylsulfonylphenyl)piperidine-1-carboxylate?
The InChIKey is JQLWOGKAJNRYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO7S.C15H19NO6S/c1-4-27-18(22)12-17(21)14-9-10-20(19(23)26-2)16(11-14)13-5-7-15(8-6-13)28(3,24)25;1-22-15(19)16-8-7-11(14(17)18)9-13(16)10-3-5-12(6-4-10)23(2,20)21/h5-8,14,16H,4,9-12H2,1-3H3;3-6,11,13H,7-9H2,1-2H3,(H,17,18).
What are the key properties of 1-methoxycarbonyl-2-(4-methylsulfonylphenyl)piperidine-4-carboxylic acid;methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-methylsulfonylphenyl)piperidine-1-carboxylate?
1-methoxycarbonyl-2-(4-methylsulfonylphenyl)piperidine-4-carboxylic acid;methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-methylsulfonylphenyl)piperidine-1-carboxylate has a molecular weight of 752.86 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-2-(4-methylsulfonylphenyl)piperidine-4-carboxylic acid;methyl 4-(3-ethoxy-3-oxopropanoyl)-2-(4-methylsulfonylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 66732667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).