benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)butan-2-yl]-N-(2,2-difluoroethyl)carbamate

C35H45F2NO5Si — CID 172554926

IUPACbenzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)butan-2-yl]-N-(2,2-difluoroethyl)carbamate
SMILESCC(OC1CCCCO1)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(CC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C35H45F2NO5Si/c1-27(43-33-22-14-15-23-40-33)31(38(24-32(36)37)34(39)41-25-28-16-8-5-9-17-28)26-42-44(35(2,3)4,29-18-10-6-11-19-29)30-20-12-7-13-21-30/h5-13,16-21,27,31-33H,14-15,22-26H2,1-4H3
InChIKeyBCUJQSAMDONSOC-UHFFFAOYSA-N
MW625.83 g/mol
LogP6.77
Rot. Bonds13

About benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)butan-2-yl]-N-(2,2-difluoroethyl)carbamate

benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)butan-2-yl]-N-(2,2-difluoroethyl)carbamate (PubChem CID 172554926) has the molecular formula C35H45F2NO5Si and a molecular weight of 625.83 g/mol. Its IUPAC name is benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)butan-2-yl]-N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)butan-2-yl]-N-(2,2-difluoroethyl)carbamate
PubChem CID172554926
Molecular FormulaC35H45F2NO5Si
Molecular Weight625.83 g/mol
Exact Mass625.30
IUPAC Namebenzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)butan-2-yl]-N-(2,2-difluoroethyl)carbamate
SMILESCC(OC1CCCCO1)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(CC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C35H45F2NO5Si/c1-27(43-33-22-14-15-23-40-33)31(38(24-32(36)37)34(39)41-25-28-16-8-5-9-17-28)26-42-44(35(2,3)4,29-18-10-6-11-19-29)30-20-12-7-13-21-30/h5-13,16-21,27,31-33H,14-15,22-26H2,1-4H3
InChIKeyBCUJQSAMDONSOC-UHFFFAOYSA-N
XLogP6.77
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.83
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)butan-2-yl]-N-(2,2-difluoroethyl)carbamate?
The IUPAC name of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)butan-2-yl]-N-(2,2-difluoroethyl)carbamate (CID 172554926) is benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)butan-2-yl]-N-(2,2-difluoroethyl)carbamate.
What is the SMILES notation for benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)butan-2-yl]-N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)butan-2-yl]-N-(2,2-difluoroethyl)carbamate is CC(OC1CCCCO1)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(CC(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)butan-2-yl]-N-(2,2-difluoroethyl)carbamate?
The InChIKey is BCUJQSAMDONSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F2NO5Si/c1-27(43-33-22-14-15-23-40-33)31(38(24-32(36)37)34(39)41-25-28-16-8-5-9-17-28)26-42-44(35(2,3)4,29-18-10-6-11-19-29)30-20-12-7-13-21-30/h5-13,16-21,27,31-33H,14-15,22-26H2,1-4H3.
What are the key properties of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)butan-2-yl]-N-(2,2-difluoroethyl)carbamate?
benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)butan-2-yl]-N-(2,2-difluoroethyl)carbamate has a molecular weight of 625.83 g/mol, XLogP of 6.77, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)butan-2-yl]-N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 172554926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).