ethyl 2-[[tert-butyl(diphenyl)silyl]oxy-methylcarbamoyl]-4-(1,3-dioxan-2-yl)butanoate

C28H39NO6Si — CID 11124113

IUPACethyl 2-[[tert-butyl(diphenyl)silyl]oxy-methylcarbamoyl]-4-(1,3-dioxan-2-yl)butanoate
SMILESCCOC(=O)C(CCC1OCCCO1)C(=O)N(C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H39NO6Si/c1-6-32-27(31)24(18-19-25-33-20-13-21-34-25)26(30)29(5)35-36(28(2,3)4,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h7-12,14-17,24-25H,6,13,18-21H2,1-5H3
InChIKeyUOALFWXIVUGMLT-UHFFFAOYSA-N
MW513.71 g/mol
LogP3.66
Rot. Bonds10

About ethyl 2-[[tert-butyl(diphenyl)silyl]oxy-methylcarbamoyl]-4-(1,3-dioxan-2-yl)butanoate

ethyl 2-[[tert-butyl(diphenyl)silyl]oxy-methylcarbamoyl]-4-(1,3-dioxan-2-yl)butanoate (PubChem CID 11124113) has the molecular formula C28H39NO6Si and a molecular weight of 513.71 g/mol. Its IUPAC name is ethyl 2-[[tert-butyl(diphenyl)silyl]oxy-methylcarbamoyl]-4-(1,3-dioxan-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-[[tert-butyl(diphenyl)silyl]oxy-methylcarbamoyl]-4-(1,3-dioxan-2-yl)butanoate
PubChem CID11124113
Molecular FormulaC28H39NO6Si
Molecular Weight513.71 g/mol
Exact Mass513.25
IUPAC Nameethyl 2-[[tert-butyl(diphenyl)silyl]oxy-methylcarbamoyl]-4-(1,3-dioxan-2-yl)butanoate
SMILESCCOC(=O)C(CCC1OCCCO1)C(=O)N(C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H39NO6Si/c1-6-32-27(31)24(18-19-25-33-20-13-21-34-25)26(30)29(5)35-36(28(2,3)4,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h7-12,14-17,24-25H,6,13,18-21H2,1-5H3
InChIKeyUOALFWXIVUGMLT-UHFFFAOYSA-N
XLogP3.66
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.71
LogP ≤ 53.66
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[tert-butyl(diphenyl)silyl]oxy-methylcarbamoyl]-4-(1,3-dioxan-2-yl)butanoate?
The IUPAC name of ethyl 2-[[tert-butyl(diphenyl)silyl]oxy-methylcarbamoyl]-4-(1,3-dioxan-2-yl)butanoate (CID 11124113) is ethyl 2-[[tert-butyl(diphenyl)silyl]oxy-methylcarbamoyl]-4-(1,3-dioxan-2-yl)butanoate.
What is the SMILES notation for ethyl 2-[[tert-butyl(diphenyl)silyl]oxy-methylcarbamoyl]-4-(1,3-dioxan-2-yl)butanoate?
The canonical SMILES for ethyl 2-[[tert-butyl(diphenyl)silyl]oxy-methylcarbamoyl]-4-(1,3-dioxan-2-yl)butanoate is CCOC(=O)C(CCC1OCCCO1)C(=O)N(C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of ethyl 2-[[tert-butyl(diphenyl)silyl]oxy-methylcarbamoyl]-4-(1,3-dioxan-2-yl)butanoate?
The InChIKey is UOALFWXIVUGMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO6Si/c1-6-32-27(31)24(18-19-25-33-20-13-21-34-25)26(30)29(5)35-36(28(2,3)4,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h7-12,14-17,24-25H,6,13,18-21H2,1-5H3.
What are the key properties of ethyl 2-[[tert-butyl(diphenyl)silyl]oxy-methylcarbamoyl]-4-(1,3-dioxan-2-yl)butanoate?
ethyl 2-[[tert-butyl(diphenyl)silyl]oxy-methylcarbamoyl]-4-(1,3-dioxan-2-yl)butanoate has a molecular weight of 513.71 g/mol, XLogP of 3.66, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[tert-butyl(diphenyl)silyl]oxy-methylcarbamoyl]-4-(1,3-dioxan-2-yl)butanoate is sourced from PubChem (CID 11124113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).