1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate

C26H31NO9S — CID 46939852

IUPAC1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H31NO9S/c1-5-32-23(28)26(12-14-27(15-13-26)24(29)36-25(2,3)4)37(30,31)20-9-6-18(7-10-20)35-19-8-11-21-22(16-19)34-17-33-21/h6-11,16H,5,12-15,17H2,1-4H3
InChIKeyDTVSKTUTEUATQE-UHFFFAOYSA-N
MW533.60 g/mol
LogP4.31
Rot. Bonds6

About 1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate (PubChem CID 46939852) has the molecular formula C26H31NO9S and a molecular weight of 533.60 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate
PubChem CID46939852
Molecular FormulaC26H31NO9S
Molecular Weight533.60 g/mol
Exact Mass533.17
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H31NO9S/c1-5-32-23(28)26(12-14-27(15-13-26)24(29)36-25(2,3)4)37(30,31)20-9-6-18(7-10-20)35-19-8-11-21-22(16-19)34-17-33-21/h6-11,16H,5,12-15,17H2,1-4H3
InChIKeyDTVSKTUTEUATQE-UHFFFAOYSA-N
XLogP4.31
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate
CID 22985962
1-acetyl-4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide;hydrochloride
CID 169429684
4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-1-prop-2-ynylpiperidine-4-carboxylic acid
CID 46938516
tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride
CID 11598734
4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonyl-N-hydroxy-1-(2-methoxyethyl)piperidine-4-carboxamide;hydrochloride
CID 169424009
tert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate
CID 22985992
tert-butyl 4-[4-[[4-(1,3-benzodioxol-5-ylsulfonyl)phenyl]methyl]piperazin-1-yl]-4-(hydroxymethyl)piperidine-1-carboxylate
CID 147091018
1-O-tert-butyl 4-O-ethyl 4-[2-(4-phenoxyphenyl)sulfanylethyl]piperidine-1,4-dicarboxylate
CID 22893201
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)piperazine-1-carboxylate
CID 59325181
tert-butyl 4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]piperidine-1-carboxylate
CID 31339965
4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate
CID 132989321
1-[4-(1,3-benzodioxol-5-yloxy)-2,6-dimethylphenyl]-2-bromoethanone
CID 58442393

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate (CID 46939852) is 1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate is CCOC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCO4)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate?
The InChIKey is DTVSKTUTEUATQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO9S/c1-5-32-23(28)26(12-14-27(15-13-26)24(29)36-25(2,3)4)37(30,31)20-9-6-18(7-10-20)35-19-8-11-21-22(16-19)34-17-33-21/h6-11,16H,5,12-15,17H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate has a molecular weight of 533.60 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 46939852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).