1-O-benzyl 3-O-ethyl 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-oxopiperidine-1,3-dicarboxylate

C23H35NO6Si — CID 66596169

IUPAC1-O-benzyl 3-O-ethyl 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-oxopiperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CCN(C(=O)OCc2ccccc2)C1CCC(C)(C)[Si](C)(C)O
InChIInChI=1S/C23H35NO6Si/c1-6-29-21(26)20-18(12-14-23(2,3)31(4,5)28)24(15-13-19(20)25)22(27)30-16-17-10-8-7-9-11-17/h7-11,18,20,28H,6,12-16H2,1-5H3
InChIKeyWKNHAEWQJMSPSE-UHFFFAOYSA-N
MW449.62 g/mol
LogP3.90
Rot. Bonds8

About 1-O-benzyl 3-O-ethyl 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-oxopiperidine-1,3-dicarboxylate

1-O-benzyl 3-O-ethyl 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-oxopiperidine-1,3-dicarboxylate (PubChem CID 66596169) 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-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-oxopiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-ethyl 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-oxopiperidine-1,3-dicarboxylate
PubChem CID66596169
Molecular FormulaC23H35NO6Si
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name1-O-benzyl 3-O-ethyl 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-oxopiperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CCN(C(=O)OCc2ccccc2)C1CCC(C)(C)[Si](C)(C)O
InChIInChI=1S/C23H35NO6Si/c1-6-29-21(26)20-18(12-14-23(2,3)31(4,5)28)24(15-13-19(20)25)22(27)30-16-17-10-8-7-9-11-17/h7-11,18,20,28H,6,12-16H2,1-5H3
InChIKeyWKNHAEWQJMSPSE-UHFFFAOYSA-N
XLogP3.90
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.90
H-Bond Donors ≤ 51
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-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-oxopiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-ethyl 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-oxopiperidine-1,3-dicarboxylate (CID 66596169) is 1-O-benzyl 3-O-ethyl 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-oxopiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-ethyl 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-oxopiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-ethyl 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-oxopiperidine-1,3-dicarboxylate is CCOC(=O)C1C(=O)CCN(C(=O)OCc2ccccc2)C1CCC(C)(C)[Si](C)(C)O.
What is the InChIKey of 1-O-benzyl 3-O-ethyl 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-oxopiperidine-1,3-dicarboxylate?
The InChIKey is WKNHAEWQJMSPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO6Si/c1-6-29-21(26)20-18(12-14-23(2,3)31(4,5)28)24(15-13-19(20)25)22(27)30-16-17-10-8-7-9-11-17/h7-11,18,20,28H,6,12-16H2,1-5H3.
What are the key properties of 1-O-benzyl 3-O-ethyl 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-oxopiperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-ethyl 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-oxopiperidine-1,3-dicarboxylate has a molecular weight of 449.62 g/mol, XLogP of 3.90, 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-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-oxopiperidine-1,3-dicarboxylate is sourced from PubChem (CID 66596169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).