1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate

C25H31NO7S — CID 22985962

IUPAC1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(S(=O)(=O)c2cccc(Oc3ccccc3)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H31NO7S/c1-5-31-22(27)25(14-16-26(17-15-25)23(28)33-24(2,3)4)34(29,30)21-13-9-12-20(18-21)32-19-10-7-6-8-11-19/h6-13,18H,5,14-17H2,1-4H3
InChIKeyWFGYETRPLVBSPH-UHFFFAOYSA-N
MW489.59 g/mol
LogP4.59
Rot. Bonds6

About 1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate (PubChem CID 22985962) has the molecular formula C25H31NO7S and a molecular weight of 489.59 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate
PubChem CID22985962
Molecular FormulaC25H31NO7S
Molecular Weight489.59 g/mol
Exact Mass489.18
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(S(=O)(=O)c2cccc(Oc3ccccc3)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H31NO7S/c1-5-31-22(27)25(14-16-26(17-15-25)23(28)33-24(2,3)4)34(29,30)21-13-9-12-20(18-21)32-19-10-7-6-8-11-19/h6-13,18H,5,14-17H2,1-4H3
InChIKeyWFGYETRPLVBSPH-UHFFFAOYSA-N
XLogP4.59
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate with MolForge

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Related Compounds

tert-butyl 4-(hydroxycarbamoyl)-4-(3-phenoxyphenyl)sulfonylpiperidine-1-carboxylate
CID 22985992
1-O-tert-butyl 4-O-ethyl 4-[4-(1,3-benzodioxol-5-yloxy)phenyl]sulfonylpiperidine-1,4-dicarboxylate
CID 46939852
tert-butyl 4-(hydroxycarbamoyl)-4-(4-phenoxyphenyl)sulfonylpiperidine-1-carboxylate;hydrochloride
CID 11598734
1-O-tert-butyl 4-O-ethyl 4-[2-(4-phenoxyphenyl)sulfanylethyl]piperidine-1,4-dicarboxylate
CID 22893201
1-[4-(3-phenoxyphenyl)sulfonyl-1-prop-2-ynylpiperidin-4-yl]ethanone
CID 59966526
1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate
CID 139654515
ethyl 4-(4-phenylsulfanylphenyl)sulfonyl-1-prop-2-ynylpiperidine-4-carboxylate
CID 11604680
3-(benzenesulfonyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 22452127
4-(4-phenoxyphenyl)sulfonyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 86690059
1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 171699825
ethyl 4-(4-butoxyphenyl)sulfonyl-1-(3-phenoxypropyl)piperidine-4-carboxylate
CID 11733857
1-acetyl-4-(4-phenoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 11711856

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate (CID 22985962) is 1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate is CCOC(=O)C1(S(=O)(=O)c2cccc(Oc3ccccc3)c2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate?
The InChIKey is WFGYETRPLVBSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO7S/c1-5-31-22(27)25(14-16-26(17-15-25)23(28)33-24(2,3)4)34(29,30)21-13-9-12-20(18-21)32-19-10-7-6-8-11-19/h6-13,18H,5,14-17H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate has a molecular weight of 489.59 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 22985962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).