benzyl N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-N-[(3S)-1-oxooctan-3-yl]carbamate

C36H49NO4Si — CID 132969558

IUPACbenzyl N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-N-[(3S)-1-oxooctan-3-yl]carbamate
SMILESCCCCC[C@@H](CC=O)N(CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C36H49NO4Si/c1-5-6-10-21-32(26-28-38)37(35(39)40-30-31-19-11-7-12-20-31)27-17-18-29-41-42(36(2,3)4,33-22-13-8-14-23-33)34-24-15-9-16-25-34/h7-9,11-16,19-20,22-25,28,32H,5-6,10,17-18,21,26-27,29-30H2,1-4H3/t32-/m0/s1
InChIKeyARNGBASMGURVEB-YTTGMZPUSA-N
MW587.88 g/mol
LogP7.52
Rot. Bonds17

About benzyl N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-N-[(3S)-1-oxooctan-3-yl]carbamate

benzyl N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-N-[(3S)-1-oxooctan-3-yl]carbamate (PubChem CID 132969558) has the molecular formula C36H49NO4Si and a molecular weight of 587.88 g/mol. Its IUPAC name is benzyl N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-N-[(3S)-1-oxooctan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-N-[(3S)-1-oxooctan-3-yl]carbamate
PubChem CID132969558
Molecular FormulaC36H49NO4Si
Molecular Weight587.88 g/mol
Exact Mass587.34
IUPAC Namebenzyl N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-N-[(3S)-1-oxooctan-3-yl]carbamate
SMILESCCCCC[C@@H](CC=O)N(CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C36H49NO4Si/c1-5-6-10-21-32(26-28-38)37(35(39)40-30-31-19-11-7-12-20-31)27-17-18-29-41-42(36(2,3)4,33-22-13-8-14-23-33)34-24-15-9-16-25-34/h7-9,11-16,19-20,22-25,28,32H,5-6,10,17-18,21,26-27,29-30H2,1-4H3/t32-/m0/s1
InChIKeyARNGBASMGURVEB-YTTGMZPUSA-N
XLogP7.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.88
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-N-[(3S)-1-oxooctan-3-yl]carbamate?
The IUPAC name of benzyl N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-N-[(3S)-1-oxooctan-3-yl]carbamate (CID 132969558) is benzyl N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-N-[(3S)-1-oxooctan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-N-[(3S)-1-oxooctan-3-yl]carbamate?
The canonical SMILES for benzyl N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-N-[(3S)-1-oxooctan-3-yl]carbamate is CCCCC[C@@H](CC=O)N(CCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-N-[(3S)-1-oxooctan-3-yl]carbamate?
The InChIKey is ARNGBASMGURVEB-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H49NO4Si/c1-5-6-10-21-32(26-28-38)37(35(39)40-30-31-19-11-7-12-20-31)27-17-18-29-41-42(36(2,3)4,33-22-13-8-14-23-33)34-24-15-9-16-25-34/h7-9,11-16,19-20,22-25,28,32H,5-6,10,17-18,21,26-27,29-30H2,1-4H3/t32-/m0/s1.
What are the key properties of benzyl N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-N-[(3S)-1-oxooctan-3-yl]carbamate?
benzyl N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-N-[(3S)-1-oxooctan-3-yl]carbamate has a molecular weight of 587.88 g/mol, XLogP of 7.52, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[tert-butyl(diphenyl)silyl]oxybutyl]-N-[(3S)-1-oxooctan-3-yl]carbamate is sourced from PubChem (CID 132969558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).