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

C30H37F2NO4Si — CID 169182794

IUPACbenzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate
SMILESCC(O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(CC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C30H37F2NO4Si/c1-23(34)27(33(20-28(31)32)29(35)36-21-24-14-8-5-9-15-24)22-37-38(30(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23,27-28,34H,20-22H2,1-4H3
InChIKeyLAUBNEVDVCHHDO-UHFFFAOYSA-N
MW541.71 g/mol
LogP5.22
Rot. Bonds11

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

benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate (PubChem CID 169182794) has the molecular formula C30H37F2NO4Si and a molecular weight of 541.71 g/mol. Its IUPAC name is benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate
PubChem CID169182794
Molecular FormulaC30H37F2NO4Si
Molecular Weight541.71 g/mol
Exact Mass541.25
IUPAC Namebenzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate
SMILESCC(O)C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(CC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C30H37F2NO4Si/c1-23(34)27(33(20-28(31)32)29(35)36-21-24-14-8-5-9-15-24)22-37-38(30(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23,27-28,34H,20-22H2,1-4H3
InChIKeyLAUBNEVDVCHHDO-UHFFFAOYSA-N
XLogP5.22
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.71
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate?
The IUPAC name of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate (CID 169182794) is benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate.
What is the SMILES notation for benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate is CC(O)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-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate?
The InChIKey is LAUBNEVDVCHHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2NO4Si/c1-23(34)27(33(20-28(31)32)29(35)36-21-24-14-8-5-9-15-24)22-37-38(30(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23,27-28,34H,20-22H2,1-4H3.
What are the key properties of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate?
benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate has a molecular weight of 541.71 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 169182794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).