1-O-tert-butyl 4-O-ethyl 4-[2-(4-phenoxyphenyl)sulfanylethyl]piperidine-1,4-dicarboxylate

C27H35NO5S — CID 22893201

IUPAC1-O-tert-butyl 4-O-ethyl 4-[2-(4-phenoxyphenyl)sulfanylethyl]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(CCSc2ccc(Oc3ccccc3)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H35NO5S/c1-5-31-24(29)27(15-18-28(19-16-27)25(30)33-26(2,3)4)17-20-34-23-13-11-22(12-14-23)32-21-9-7-6-8-10-21/h6-14H,5,15-20H2,1-4H3
InChIKeyIYBGBUBVMJFACJ-UHFFFAOYSA-N
MW485.65 g/mol
LogP6.54
Rot. Bonds8

About 1-O-tert-butyl 4-O-ethyl 4-[2-(4-phenoxyphenyl)sulfanylethyl]piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-[2-(4-phenoxyphenyl)sulfanylethyl]piperidine-1,4-dicarboxylate (PubChem CID 22893201) has the molecular formula C27H35NO5S and a molecular weight of 485.65 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-[2-(4-phenoxyphenyl)sulfanylethyl]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-[2-(4-phenoxyphenyl)sulfanylethyl]piperidine-1,4-dicarboxylate
PubChem CID22893201
Molecular FormulaC27H35NO5S
Molecular Weight485.65 g/mol
Exact Mass485.22
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-[2-(4-phenoxyphenyl)sulfanylethyl]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(CCSc2ccc(Oc3ccccc3)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H35NO5S/c1-5-31-24(29)27(15-18-28(19-16-27)25(30)33-26(2,3)4)17-20-34-23-13-11-22(12-14-23)32-21-9-7-6-8-10-21/h6-14H,5,15-20H2,1-4H3
InChIKeyIYBGBUBVMJFACJ-UHFFFAOYSA-N
XLogP6.54
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-O-tert-butyl 4-O-ethyl 4-[2-(4-phenoxyphenyl)sulfanylethyl]piperidine-1,4-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 4-O-ethyl 4-[2-(methylamino)ethyl]piperidine-1,4-dicarboxylate
CID 58893172
1-O-tert-butyl 4-O-ethyl 4-(3-phenoxyphenyl)sulfonylpiperidine-1,4-dicarboxylate
CID 22985962
1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate
CID 162726373
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747
1-O-tert-butyl 4-O-ethyl 4-[(2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate
CID 54074348
1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 171699825
1-O'-tert-butyl 1-O,1-O'-diethyl spiro[2H-indene-3,4'-piperidine]-1,1,1'-tricarboxylate
CID 139654515
1-O-tert-butyl 4-O-ethyl 4-[(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-1,4-dicarboxylate
CID 11192113
1-O-tert-butyl 4-O-ethyl 4-(cyanomethyl)piperidine-1,4-dicarboxylate;hydrochloride
CID 77230486
4-ethoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-[1-(sulfinoamino)ethyl]phenyl]methyl]piperidine
CID 70204746
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
tert-butyl 4-(hydroxymethyl)-4-phenylsulfanylpiperidine-1-carboxylate
CID 20664727

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-[2-(4-phenoxyphenyl)sulfanylethyl]piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-[2-(4-phenoxyphenyl)sulfanylethyl]piperidine-1,4-dicarboxylate (CID 22893201) is 1-O-tert-butyl 4-O-ethyl 4-[2-(4-phenoxyphenyl)sulfanylethyl]piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-[2-(4-phenoxyphenyl)sulfanylethyl]piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-[2-(4-phenoxyphenyl)sulfanylethyl]piperidine-1,4-dicarboxylate is CCOC(=O)C1(CCSc2ccc(Oc3ccccc3)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-[2-(4-phenoxyphenyl)sulfanylethyl]piperidine-1,4-dicarboxylate?
The InChIKey is IYBGBUBVMJFACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO5S/c1-5-31-24(29)27(15-18-28(19-16-27)25(30)33-26(2,3)4)17-20-34-23-13-11-22(12-14-23)32-21-9-7-6-8-10-21/h6-14H,5,15-20H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-[2-(4-phenoxyphenyl)sulfanylethyl]piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 4-[2-(4-phenoxyphenyl)sulfanylethyl]piperidine-1,4-dicarboxylate has a molecular weight of 485.65 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 4-[2-(4-phenoxyphenyl)sulfanylethyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 22893201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).