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

C21H32F2N2O3Si — CID 169182484

IUPACbenzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl]-N-(2,2-difluoroethyl)carbamate
SMILESCC(O[Si](C)(C)C(C)(C)C)C(CC#N)N(CC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C21H32F2N2O3Si/c1-16(28-29(5,6)21(2,3)4)18(12-13-24)25(14-19(22)23)20(26)27-15-17-10-8-7-9-11-17/h7-11,16,18-19H,12,14-15H2,1-6H3
InChIKeyBEFJKZHJNOACNS-UHFFFAOYSA-N
MW426.58 g/mol
LogP5.58
Rot. Bonds9

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

benzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl]-N-(2,2-difluoroethyl)carbamate (PubChem CID 169182484) has the molecular formula C21H32F2N2O3Si and a molecular weight of 426.58 g/mol. Its IUPAC name is benzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl]-N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl]-N-(2,2-difluoroethyl)carbamate
PubChem CID169182484
Molecular FormulaC21H32F2N2O3Si
Molecular Weight426.58 g/mol
Exact Mass426.22
IUPAC Namebenzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl]-N-(2,2-difluoroethyl)carbamate
SMILESCC(O[Si](C)(C)C(C)(C)C)C(CC#N)N(CC(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C21H32F2N2O3Si/c1-16(28-29(5,6)21(2,3)4)18(12-13-24)25(14-19(22)23)20(26)27-15-17-10-8-7-9-11-17/h7-11,16,18-19H,12,14-15H2,1-6H3
InChIKeyBEFJKZHJNOACNS-UHFFFAOYSA-N
XLogP5.58
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 55.58
H-Bond Donors ≤ 50
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-cyanobutan-2-yl]-N-(2,2-difluoroethyl)carbamate?
The IUPAC name of benzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl]-N-(2,2-difluoroethyl)carbamate (CID 169182484) is benzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl]-N-(2,2-difluoroethyl)carbamate.
What is the SMILES notation for benzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl]-N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for benzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl]-N-(2,2-difluoroethyl)carbamate is CC(O[Si](C)(C)C(C)(C)C)C(CC#N)N(CC(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl]-N-(2,2-difluoroethyl)carbamate?
The InChIKey is BEFJKZHJNOACNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2N2O3Si/c1-16(28-29(5,6)21(2,3)4)18(12-13-24)25(14-19(22)23)20(26)27-15-17-10-8-7-9-11-17/h7-11,16,18-19H,12,14-15H2,1-6H3.
What are the key properties of benzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl]-N-(2,2-difluoroethyl)carbamate?
benzyl N-[3-[tert-butyl(dimethyl)silyl]oxy-1-cyanobutan-2-yl]-N-(2,2-difluoroethyl)carbamate has a molecular weight of 426.58 g/mol, XLogP of 5.58, 9 rotatable bonds, 0 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-cyanobutan-2-yl]-N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 169182484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).