tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethyloctan-2-yl]carbamate

C31H49NO3Si — CID 58329997

IUPACtert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethyloctan-2-yl]carbamate
SMILESCCCC[C@@H](CC)C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H49NO3Si/c1-9-11-18-25(10-2)23-26(32-29(33)35-30(3,4)5)24-34-36(31(6,7)8,27-19-14-12-15-20-27)28-21-16-13-17-22-28/h12-17,19-22,25-26H,9-11,18,23-24H2,1-8H3,(H,32,33)/t25-,26+/m1/s1
InChIKeyAXLLEZHCRCARCE-FTJBHMTQSA-N
MW511.82 g/mol
LogP7.06
Rot. Bonds12

About tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethyloctan-2-yl]carbamate

tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethyloctan-2-yl]carbamate (PubChem CID 58329997) has the molecular formula C31H49NO3Si and a molecular weight of 511.82 g/mol. Its IUPAC name is tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethyloctan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethyloctan-2-yl]carbamate
PubChem CID58329997
Molecular FormulaC31H49NO3Si
Molecular Weight511.82 g/mol
Exact Mass511.35
IUPAC Nametert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethyloctan-2-yl]carbamate
SMILESCCCC[C@@H](CC)C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H49NO3Si/c1-9-11-18-25(10-2)23-26(32-29(33)35-30(3,4)5)24-34-36(31(6,7)8,27-19-14-12-15-20-27)28-21-16-13-17-22-28/h12-17,19-22,25-26H,9-11,18,23-24H2,1-8H3,(H,32,33)/t25-,26+/m1/s1
InChIKeyAXLLEZHCRCARCE-FTJBHMTQSA-N
XLogP7.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.82
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethyloctan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethyloctan-2-yl]carbamate (CID 58329997) is tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethyloctan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethyloctan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethyloctan-2-yl]carbamate is CCCC[C@@H](CC)C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethyloctan-2-yl]carbamate?
The InChIKey is AXLLEZHCRCARCE-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H49NO3Si/c1-9-11-18-25(10-2)23-26(32-29(33)35-30(3,4)5)24-34-36(31(6,7)8,27-19-14-12-15-20-27)28-21-16-13-17-22-28/h12-17,19-22,25-26H,9-11,18,23-24H2,1-8H3,(H,32,33)/t25-,26+/m1/s1.
What are the key properties of tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethyloctan-2-yl]carbamate?
tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethyloctan-2-yl]carbamate has a molecular weight of 511.82 g/mol, XLogP of 7.06, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,4R)-1-[tert-butyl(diphenyl)silyl]oxy-4-ethyloctan-2-yl]carbamate is sourced from PubChem (CID 58329997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).