1-O-benzyl 3-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate

C35H45NO5Si — CID 66590080

IUPAC1-O-benzyl 3-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OCc2ccccc2)C(CO[Si](C)(C)C(C)(C)C)CC1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C35H45NO5Si/c1-7-39-33(37)32-23-36(34(38)40-24-26-15-10-8-11-16-26)30(25-41-42(5,6)35(2,3)4)22-31(32)29-20-14-19-28(21-29)27-17-12-9-13-18-27/h8-21,30-32H,7,22-25H2,1-6H3
InChIKeySWJHXMHUGROCON-UHFFFAOYSA-N
MW587.83 g/mol
LogP8.05
Rot. Bonds9

About 1-O-benzyl 3-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate

1-O-benzyl 3-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate (PubChem CID 66590080) has the molecular formula C35H45NO5Si and a molecular weight of 587.83 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate
PubChem CID66590080
Molecular FormulaC35H45NO5Si
Molecular Weight587.83 g/mol
Exact Mass587.31
IUPAC Name1-O-benzyl 3-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OCc2ccccc2)C(CO[Si](C)(C)C(C)(C)C)CC1c1cccc(-c2ccccc2)c1
InChIInChI=1S/C35H45NO5Si/c1-7-39-33(37)32-23-36(34(38)40-24-26-15-10-8-11-16-26)30(25-41-42(5,6)35(2,3)4)22-31(32)29-20-14-19-28(21-29)27-17-12-9-13-18-27/h8-21,30-32H,7,22-25H2,1-6H3
InChIKeySWJHXMHUGROCON-UHFFFAOYSA-N
XLogP8.05
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.83
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate (CID 66590080) is 1-O-benzyl 3-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate is CCOC(=O)C1CN(C(=O)OCc2ccccc2)C(CO[Si](C)(C)C(C)(C)C)CC1c1cccc(-c2ccccc2)c1.
What is the InChIKey of 1-O-benzyl 3-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate?
The InChIKey is SWJHXMHUGROCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45NO5Si/c1-7-39-33(37)32-23-36(34(38)40-24-26-15-10-8-11-16-26)30(25-41-42(5,6)35(2,3)4)22-31(32)29-20-14-19-28(21-29)27-17-12-9-13-18-27/h8-21,30-32H,7,22-25H2,1-6H3.
What are the key properties of 1-O-benzyl 3-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate has a molecular weight of 587.83 g/mol, XLogP of 8.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-ethyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(3-phenylphenyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 66590080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).