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

C23H35NO6Si — CID 66593627

IUPAC1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CCN(C(=O)OCc2ccccc2)C1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H35NO6Si/c1-7-28-21(26)20-18(16-30-31(5,6)23(2,3)4)24(14-13-19(20)25)22(27)29-15-17-11-9-8-10-12-17/h8-12,18,20H,7,13-16H2,1-6H3
InChIKeyZTCZGEVVJUIIEM-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.17
Rot. Bonds7

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

1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate (PubChem CID 66593627) has the molecular formula C23H35NO6Si and a molecular weight of 449.62 g/mol. Its IUPAC name is 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate
PubChem CID66593627
Molecular FormulaC23H35NO6Si
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CCN(C(=O)OCc2ccccc2)C1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C23H35NO6Si/c1-7-28-21(26)20-18(16-30-31(5,6)23(2,3)4)24(14-13-19(20)25)22(27)29-15-17-11-9-8-10-12-17/h8-12,18,20H,7,13-16H2,1-6H3
InChIKeyZTCZGEVVJUIIEM-UHFFFAOYSA-N
XLogP4.17
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-oxopiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate (CID 66593627) is 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate is CCOC(=O)C1C(=O)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-oxopiperidine-1,3-dicarboxylate?
The InChIKey is ZTCZGEVVJUIIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO6Si/c1-7-28-21(26)20-18(16-30-31(5,6)23(2,3)4)24(14-13-19(20)25)22(27)29-15-17-11-9-8-10-12-17/h8-12,18,20H,7,13-16H2,1-6H3.
What are the key properties of 1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate has a molecular weight of 449.62 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 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-oxopiperidine-1,3-dicarboxylate is sourced from PubChem (CID 66593627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).