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

C20H33F2NO4Si — CID 169182600

IUPACbenzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate
SMILESCC(O[Si](C)(C)C(C)(C)C)C(CO)N(CC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C20H33F2NO4Si/c1-15(27-28(5,6)20(2,3)4)17(13-24)23(12-18(21)22)19(25)26-14-16-10-8-7-9-11-16/h7-11,15,17-18,24H,12-14H2,1-6H3
InChIKeyLTLMJBDHQLTTCL-UHFFFAOYSA-N
MW417.57 g/mol
LogP4.66
Rot. Bonds9

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

benzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate (PubChem CID 169182600) has the molecular formula C20H33F2NO4Si and a molecular weight of 417.57 g/mol. Its IUPAC name is benzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate
PubChem CID169182600
Molecular FormulaC20H33F2NO4Si
Molecular Weight417.57 g/mol
Exact Mass417.21
IUPAC Namebenzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate
SMILESCC(O[Si](C)(C)C(C)(C)C)C(CO)N(CC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C20H33F2NO4Si/c1-15(27-28(5,6)20(2,3)4)17(13-24)23(12-18(21)22)19(25)26-14-16-10-8-7-9-11-16/h7-11,15,17-18,24H,12-14H2,1-6H3
InChIKeyLTLMJBDHQLTTCL-UHFFFAOYSA-N
XLogP4.66
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.66
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-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate?
The IUPAC name of benzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate (CID 169182600) is benzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate.
What is the SMILES notation for benzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for benzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate is CC(O[Si](C)(C)C(C)(C)C)C(CO)N(CC(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate?
The InChIKey is LTLMJBDHQLTTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F2NO4Si/c1-15(27-28(5,6)20(2,3)4)17(13-24)23(12-18(21)22)19(25)26-14-16-10-8-7-9-11-16/h7-11,15,17-18,24H,12-14H2,1-6H3.
What are the key properties of benzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate?
benzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate has a molecular weight of 417.57 g/mol, XLogP of 4.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 169182600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).