1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)piperidine-1,3-dicarboxylate

C29H41NO6Si — CID 66590690

IUPAC1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1C(c2ccc(O)cc2)CCN(C(=O)OCc2ccccc2)C1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H41NO6Si/c1-7-34-27(32)26-24(22-13-15-23(31)16-14-22)17-18-30(25(26)20-36-37(5,6)29(2,3)4)28(33)35-19-21-11-9-8-10-12-21/h8-16,24-26,31H,7,17-20H2,1-6H3
InChIKeyYSIWDLHNBDSTDA-UHFFFAOYSA-N
MW527.73 g/mol
LogP6.09
Rot. Bonds8

About 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)piperidine-1,3-dicarboxylate

1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)piperidine-1,3-dicarboxylate (PubChem CID 66590690) has the molecular formula C29H41NO6Si and a molecular weight of 527.73 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)piperidine-1,3-dicarboxylate
PubChem CID66590690
Molecular FormulaC29H41NO6Si
Molecular Weight527.73 g/mol
Exact Mass527.27
IUPAC Name1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1C(c2ccc(O)cc2)CCN(C(=O)OCc2ccccc2)C1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C29H41NO6Si/c1-7-34-27(32)26-24(22-13-15-23(31)16-14-22)17-18-30(25(26)20-36-37(5,6)29(2,3)4)28(33)35-19-21-11-9-8-10-12-21/h8-16,24-26,31H,7,17-20H2,1-6H3
InChIKeyYSIWDLHNBDSTDA-UHFFFAOYSA-N
XLogP6.09
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.73
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)piperidine-1,3-dicarboxylate (CID 66590690) is 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)piperidine-1,3-dicarboxylate is CCOC(=O)C1C(c2ccc(O)cc2)CCN(C(=O)OCc2ccccc2)C1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)piperidine-1,3-dicarboxylate?
The InChIKey is YSIWDLHNBDSTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO6Si/c1-7-34-27(32)26-24(22-13-15-23(31)16-14-22)17-18-30(25(26)20-36-37(5,6)29(2,3)4)28(33)35-19-21-11-9-8-10-12-21/h8-16,24-26,31H,7,17-20H2,1-6H3.
What are the key properties of 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)piperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)piperidine-1,3-dicarboxylate has a molecular weight of 527.73 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-hydroxyphenyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 66590690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).