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

C34H43F2NO5Si — CID 169181562

IUPACbenzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)propan-2-yl]-N-(2,2-difluoroethyl)carbamate
SMILESCC(C)(C)[Si](OCC(COC1CCCCO1)N(CC(F)F)C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H43F2NO5Si/c1-34(2,3)43(29-17-9-5-10-18-29,30-19-11-6-12-20-30)42-26-28(25-40-32-21-13-14-22-39-32)37(23-31(35)36)33(38)41-24-27-15-7-4-8-16-27/h4-12,15-20,28,31-32H,13-14,21-26H2,1-3H3
InChIKeyCOPPGGOUSLLVOH-UHFFFAOYSA-N
MW611.80 g/mol
LogP6.38
Rot. Bonds13

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

benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)propan-2-yl]-N-(2,2-difluoroethyl)carbamate (PubChem CID 169181562) has the molecular formula C34H43F2NO5Si and a molecular weight of 611.80 g/mol. Its IUPAC name is benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)propan-2-yl]-N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)propan-2-yl]-N-(2,2-difluoroethyl)carbamate
PubChem CID169181562
Molecular FormulaC34H43F2NO5Si
Molecular Weight611.80 g/mol
Exact Mass611.29
IUPAC Namebenzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)propan-2-yl]-N-(2,2-difluoroethyl)carbamate
SMILESCC(C)(C)[Si](OCC(COC1CCCCO1)N(CC(F)F)C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H43F2NO5Si/c1-34(2,3)43(29-17-9-5-10-18-29,30-19-11-6-12-20-30)42-26-28(25-40-32-21-13-14-22-39-32)37(23-31(35)36)33(38)41-24-27-15-7-4-8-16-27/h4-12,15-20,28,31-32H,13-14,21-26H2,1-3H3
InChIKeyCOPPGGOUSLLVOH-UHFFFAOYSA-N
XLogP6.38
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.80
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluorohept-6-en-2-yl]-N-(3-methylbutyl)carbamate
CID 89934016
benzyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-5-fluoroheptan-2-yl]-N-(3-methylbutyl)carbamate
CID 89934017
benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutan-2-yl]-N-(2,2-difluoroethyl)carbamate
CID 169182794
benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxypropan-2-yl]-N-(2,2-difluoroethyl)carbamate
CID 172554913
benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)butan-2-yl]-N-(2,2-difluoroethyl)carbamate
CID 172554926
[(2S,4R)-3,3-difluoro-2,4-dihydroxy-5-phenylmethoxypentyl] N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate
CID 10930211
[(2R,4R)-3,3-difluoro-2,4-dihydroxy-5-phenylmethoxypentyl] N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate
CID 11114846
(1,1-difluoro-3-hydroxy-4-phenylmethoxybut-1-en-2-yl) N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate
CID 100999097
[(2R,3S,5R)-4,4-difluoro-3,5-dihydroxy-1-phenylmethoxyheptan-2-yl] N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate
CID 100999102
[(2R,3R,5R)-4,4-difluoro-3,5-dihydroxy-1-phenylmethoxyheptan-2-yl] N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-propan-2-ylcarbamate
CID 100999103
benzyl (5S)-3-benzyl-5-phenyl-2-(trifluoromethyl)-2-trimethylsilyloxymorpholine-4-carboxylate
CID 101074677
tert-butyl (3S,6R)-3-[tert-butyl(diphenyl)silyl]oxy-6-(phenylmethoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 60153572

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)propan-2-yl]-N-(2,2-difluoroethyl)carbamate?
The IUPAC name of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)propan-2-yl]-N-(2,2-difluoroethyl)carbamate (CID 169181562) is benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)propan-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)propan-2-yl]-N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)propan-2-yl]-N-(2,2-difluoroethyl)carbamate is CC(C)(C)[Si](OCC(COC1CCCCO1)N(CC(F)F)C(=O)OCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)propan-2-yl]-N-(2,2-difluoroethyl)carbamate?
The InChIKey is COPPGGOUSLLVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F2NO5Si/c1-34(2,3)43(29-17-9-5-10-18-29,30-19-11-6-12-20-30)42-26-28(25-40-32-21-13-14-22-39-32)37(23-31(35)36)33(38)41-24-27-15-7-4-8-16-27/h4-12,15-20,28,31-32H,13-14,21-26H2,1-3H3.
What are the key properties of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)propan-2-yl]-N-(2,2-difluoroethyl)carbamate?
benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-3-(oxan-2-yloxy)propan-2-yl]-N-(2,2-difluoroethyl)carbamate has a molecular weight of 611.80 g/mol, XLogP of 6.38, 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)propan-2-yl]-N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 169181562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).