benzyl N-[1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-N-formylcarbamate

C29H33NO4Si — CID 135077084

IUPACbenzyl N-[1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-N-formylcarbamate
SMILESC=CC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C=O)C(=O)OCc1ccccc1
InChIInChI=1S/C29H33NO4Si/c1-5-25(30(23-31)28(32)33-21-24-15-9-6-10-16-24)22-34-35(29(2,3)4,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h5-20,23,25H,1,21-22H2,2-4H3
InChIKeyXLZQPNUCWHHNPN-UHFFFAOYSA-N
MW487.67 g/mol
LogP4.91
Rot. Bonds10

About benzyl N-[1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-N-formylcarbamate

benzyl N-[1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-N-formylcarbamate (PubChem CID 135077084) has the molecular formula C29H33NO4Si and a molecular weight of 487.67 g/mol. Its IUPAC name is benzyl N-[1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-N-formylcarbamate.

Molecular Properties

Compound Namebenzyl N-[1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-N-formylcarbamate
PubChem CID135077084
Molecular FormulaC29H33NO4Si
Molecular Weight487.67 g/mol
Exact Mass487.22
IUPAC Namebenzyl N-[1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-N-formylcarbamate
SMILESC=CC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C=O)C(=O)OCc1ccccc1
InChIInChI=1S/C29H33NO4Si/c1-5-25(30(23-31)28(32)33-21-24-15-9-6-10-16-24)22-34-35(29(2,3)4,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h5-20,23,25H,1,21-22H2,2-4H3
InChIKeyXLZQPNUCWHHNPN-UHFFFAOYSA-N
XLogP4.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-N-formylcarbamate?
The IUPAC name of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-N-formylcarbamate (CID 135077084) is benzyl N-[1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-N-formylcarbamate.
What is the SMILES notation for benzyl N-[1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-N-formylcarbamate?
The canonical SMILES for benzyl N-[1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-N-formylcarbamate is C=CC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-N-formylcarbamate?
The InChIKey is XLZQPNUCWHHNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4Si/c1-5-25(30(23-31)28(32)33-21-24-15-9-6-10-16-24)22-34-35(29(2,3)4,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h5-20,23,25H,1,21-22H2,2-4H3.
What are the key properties of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-N-formylcarbamate?
benzyl N-[1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-N-formylcarbamate has a molecular weight of 487.67 g/mol, XLogP of 4.91, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[tert-butyl(diphenyl)silyl]oxybut-3-en-2-yl]-N-formylcarbamate is sourced from PubChem (CID 135077084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).