benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate

C35H46FNO4Si — CID 123537527

IUPACbenzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate
SMILESCC(C)CCN(C(=O)OCc1ccccc1)C(CCC(F)C=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H46FNO4Si/c1-28(2)23-24-37(34(39)40-26-29-15-9-6-10-16-29)31(22-21-30(36)25-38)27-41-42(35(3,4)5,32-17-11-7-12-18-32)33-19-13-8-14-20-33/h6-20,25,28,30-31H,21-24,26-27H2,1-5H3
InChIKeyOZHYKXNGONCRHY-UHFFFAOYSA-N
MW591.84 g/mol
LogP6.93
Rot. Bonds15

About benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate

benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate (PubChem CID 123537527) has the molecular formula C35H46FNO4Si and a molecular weight of 591.84 g/mol. Its IUPAC name is benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate
PubChem CID123537527
Molecular FormulaC35H46FNO4Si
Molecular Weight591.84 g/mol
Exact Mass591.32
IUPAC Namebenzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate
SMILESCC(C)CCN(C(=O)OCc1ccccc1)C(CCC(F)C=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H46FNO4Si/c1-28(2)23-24-37(34(39)40-26-29-15-9-6-10-16-29)31(22-21-30(36)25-38)27-41-42(35(3,4)5,32-17-11-7-12-18-32)33-19-13-8-14-20-33/h6-20,25,28,30-31H,21-24,26-27H2,1-5H3
InChIKeyOZHYKXNGONCRHY-UHFFFAOYSA-N
XLogP6.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.84
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-5-fluoro-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate?
The IUPAC name of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate (CID 123537527) is benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate.
What is the SMILES notation for benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate?
The canonical SMILES for benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate is CC(C)CCN(C(=O)OCc1ccccc1)C(CCC(F)C=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate?
The InChIKey is OZHYKXNGONCRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FNO4Si/c1-28(2)23-24-37(34(39)40-26-29-15-9-6-10-16-29)31(22-21-30(36)25-38)27-41-42(35(3,4)5,32-17-11-7-12-18-32)33-19-13-8-14-20-33/h6-20,25,28,30-31H,21-24,26-27H2,1-5H3.
What are the key properties of benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate?
benzyl N-[1-[tert-butyl(diphenyl)silyl]oxy-5-fluoro-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate has a molecular weight of 591.84 g/mol, XLogP of 6.93, 15 rotatable bonds, 0 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-5-fluoro-6-oxohexan-2-yl]-N-(3-methylbutyl)carbamate is sourced from PubChem (CID 123537527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).