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

C29H35F2NO4Si — CID 172554913

IUPACbenzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]-N-(2,2-difluoroethyl)carbamate
SMILESCC(C)(C)[Si](OCC(CO)N(CC(F)F)C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H35F2NO4Si/c1-29(2,3)37(25-15-9-5-10-16-25,26-17-11-6-12-18-26)36-22-24(20-33)32(19-27(30)31)28(34)35-21-23-13-7-4-8-14-23/h4-18,24,27,33H,19-22H2,1-3H3
InChIKeyGZWRPGBBLAAKRF-UHFFFAOYSA-N
MW527.68 g/mol
LogP4.83
Rot. Bonds11

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

benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]-N-(2,2-difluoroethyl)carbamate (PubChem CID 172554913) has the molecular formula C29H35F2NO4Si and a molecular weight of 527.68 g/mol. Its IUPAC name is benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]-N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]-N-(2,2-difluoroethyl)carbamate
PubChem CID172554913
Molecular FormulaC29H35F2NO4Si
Molecular Weight527.68 g/mol
Exact Mass527.23
IUPAC Namebenzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]-N-(2,2-difluoroethyl)carbamate
SMILESCC(C)(C)[Si](OCC(CO)N(CC(F)F)C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H35F2NO4Si/c1-29(2,3)37(25-15-9-5-10-16-25,26-17-11-6-12-18-26)36-22-24(20-33)32(19-27(30)31)28(34)35-21-23-13-7-4-8-14-23/h4-18,24,27,33H,19-22H2,1-3H3
InChIKeyGZWRPGBBLAAKRF-UHFFFAOYSA-N
XLogP4.83
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.68
LogP ≤ 54.83
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-hydroxypropan-2-yl]-N-(2,2-difluoroethyl)carbamate?
The IUPAC name of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]-N-(2,2-difluoroethyl)carbamate (CID 172554913) is benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]-N-(2,2-difluoroethyl)carbamate.
What is the SMILES notation for benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]-N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]-N-(2,2-difluoroethyl)carbamate is CC(C)(C)[Si](OCC(CO)N(CC(F)F)C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]-N-(2,2-difluoroethyl)carbamate?
The InChIKey is GZWRPGBBLAAKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2NO4Si/c1-29(2,3)37(25-15-9-5-10-16-25,26-17-11-6-12-18-26)36-22-24(20-33)32(19-27(30)31)28(34)35-21-23-13-7-4-8-14-23/h4-18,24,27,33H,19-22H2,1-3H3.
What are the key properties of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]-N-(2,2-difluoroethyl)carbamate?
benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]-N-(2,2-difluoroethyl)carbamate has a molecular weight of 527.68 g/mol, XLogP of 4.83, 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-hydroxypropan-2-yl]-N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 172554913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).