2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid

C28H37NO6Si — CID 155658317

IUPAC2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)CC(=O)C1CCN(C(=O)O)C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C28H37NO6Si/c1-5-34-26(31)19-25(30)21-16-17-29(27(32)33)22(18-21)20-35-36(28(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,21-22H,5,16-20H2,1-4H3,(H,32,33)
InChIKeyVSCXPUYFJBISFO-UHFFFAOYSA-N
MW511.69 g/mol
LogP3.84
Rot. Bonds9

About 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid

2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid (PubChem CID 155658317) has the molecular formula C28H37NO6Si and a molecular weight of 511.69 g/mol. Its IUPAC name is 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
PubChem CID155658317
Molecular FormulaC28H37NO6Si
Molecular Weight511.69 g/mol
Exact Mass511.24
IUPAC Name2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid
SMILESCCOC(=O)CC(=O)C1CCN(C(=O)O)C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C28H37NO6Si/c1-5-34-26(31)19-25(30)21-16-17-29(27(32)33)22(18-21)20-35-36(28(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,21-22H,5,16-20H2,1-4H3,(H,32,33)
InChIKeyVSCXPUYFJBISFO-UHFFFAOYSA-N
XLogP3.84
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.69
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid?
The IUPAC name of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid (CID 155658317) is 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid is CCOC(=O)CC(=O)C1CCN(C(=O)O)C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.
What is the InChIKey of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid?
The InChIKey is VSCXPUYFJBISFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO6Si/c1-5-34-26(31)19-25(30)21-16-17-29(27(32)33)22(18-21)20-35-36(28(2,3)4,23-12-8-6-9-13-23)24-14-10-7-11-15-24/h6-15,21-22H,5,16-20H2,1-4H3,(H,32,33).
What are the key properties of 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid?
2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid has a molecular weight of 511.69 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 155658317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).