(3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

C24H27NO8S — CID 42981610

IUPAC(3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cccc(C(=O)OC)c3)CC2)cc1
InChIInChI=1S/C24H27NO8S/c1-3-32-23(27)18-7-9-21(10-8-18)34(29,30)25-13-11-19(12-14-25)24(28)33-16-17-5-4-6-20(15-17)22(26)31-2/h4-10,15,19H,3,11-14,16H2,1-2H3
InChIKeyLRKOPQPSJJIRGI-UHFFFAOYSA-N
MW489.55 g/mol
LogP2.79
Rot. Bonds8

About (3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

(3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 42981610) has the molecular formula C24H27NO8S and a molecular weight of 489.55 g/mol. Its IUPAC name is (3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID42981610
Molecular FormulaC24H27NO8S
Molecular Weight489.55 g/mol
Exact Mass489.15
IUPAC Name(3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cccc(C(=O)OC)c3)CC2)cc1
InChIInChI=1S/C24H27NO8S/c1-3-32-23(27)18-7-9-21(10-8-18)34(29,30)25-13-11-19(12-14-25)24(28)33-16-17-5-4-6-20(15-17)22(26)31-2/h4-10,15,19H,3,11-14,16H2,1-2H3
InChIKeyLRKOPQPSJJIRGI-UHFFFAOYSA-N
XLogP2.79
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-carbamoylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55641866
2-(3-ethylphenoxy)ethyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55312272
(4-methoxycarbonylphenyl)methyl 1-(3,4-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 42988284
[3-(1-methoxyethenyl)phenyl]methyl 1-naphthalen-2-ylsulfonylpiperidine-4-carboxylate
CID 123309908
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
methyl 1-(2-bromo-4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 55564850
ethyl 4-[4-[(3-carbamoylphenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 55634374
ethyl 4-[4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55609575
ethyl 1-[4-(azepan-1-ylsulfonyl)phenyl]sulfonylpiperidine-4-carboxylate
CID 1167102
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
(3-fluorophenyl)methyl 1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxylate
CID 16541300
ethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 46612216

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of (3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (CID 42981610) is (3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for (3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is CCOC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)OCc3cccc(C(=O)OC)c3)CC2)cc1.
What is the InChIKey of (3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is LRKOPQPSJJIRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO8S/c1-3-32-23(27)18-7-9-21(10-8-18)34(29,30)25-13-11-19(12-14-25)24(28)33-16-17-5-4-6-20(15-17)22(26)31-2/h4-10,15,19H,3,11-14,16H2,1-2H3.
What are the key properties of (3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
(3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 489.55 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylphenyl)methyl 1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 42981610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).