[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl] N-benzyl-N-propan-2-ylcarbamate

C31H41NO4Si — CID 91290286

IUPAC[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl] N-benzyl-N-propan-2-ylcarbamate
SMILESCC(C)N(Cc1ccccc1)C(=O)OCC[C@@H](CO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H41NO4Si/c1-25(2)32(23-26-15-9-6-10-16-26)30(34)35-22-21-27(24-33)36-37(31(3,4)5,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-20,25,27,33H,21-24H2,1-5H3/t27-/m0/s1
InChIKeyIPKAKCIZTODGKG-MHZLTWQESA-N
MW519.76 g/mol
LogP5.36
Rot. Bonds11

About [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl] N-benzyl-N-propan-2-ylcarbamate

[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl] N-benzyl-N-propan-2-ylcarbamate (PubChem CID 91290286) has the molecular formula C31H41NO4Si and a molecular weight of 519.76 g/mol. Its IUPAC name is [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl] N-benzyl-N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl] N-benzyl-N-propan-2-ylcarbamate
PubChem CID91290286
Molecular FormulaC31H41NO4Si
Molecular Weight519.76 g/mol
Exact Mass519.28
IUPAC Name[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl] N-benzyl-N-propan-2-ylcarbamate
SMILESCC(C)N(Cc1ccccc1)C(=O)OCC[C@@H](CO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H41NO4Si/c1-25(2)32(23-26-15-9-6-10-16-26)30(34)35-22-21-27(24-33)36-37(31(3,4)5,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-20,25,27,33H,21-24H2,1-5H3/t27-/m0/s1
InChIKeyIPKAKCIZTODGKG-MHZLTWQESA-N
XLogP5.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.76
LogP ≤ 55.36
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 [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl] N-benzyl-N-propan-2-ylcarbamate?
The IUPAC name of [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl] N-benzyl-N-propan-2-ylcarbamate (CID 91290286) is [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl] N-benzyl-N-propan-2-ylcarbamate.
What is the SMILES notation for [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl] N-benzyl-N-propan-2-ylcarbamate?
The canonical SMILES for [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl] N-benzyl-N-propan-2-ylcarbamate is CC(C)N(Cc1ccccc1)C(=O)OCC[C@@H](CO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl] N-benzyl-N-propan-2-ylcarbamate?
The InChIKey is IPKAKCIZTODGKG-MHZLTWQESA-N. The full InChI is InChI=1S/C31H41NO4Si/c1-25(2)32(23-26-15-9-6-10-16-26)30(34)35-22-21-27(24-33)36-37(31(3,4)5,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-20,25,27,33H,21-24H2,1-5H3/t27-/m0/s1.
What are the key properties of [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl] N-benzyl-N-propan-2-ylcarbamate?
[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl] N-benzyl-N-propan-2-ylcarbamate has a molecular weight of 519.76 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxybutyl] N-benzyl-N-propan-2-ylcarbamate is sourced from PubChem (CID 91290286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).