tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]dec-4-enoate

C32H44F3NO4Si — CID 45101608

IUPACtert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]dec-4-enoate
SMILESCCCC[C@@H](/C=C/C[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H44F3NO4Si/c1-8-9-17-24(18-16-23-27(28(37)39-30(2,3)4)36-29(38)32(33,34)35)40-41(31(5,6)7,25-19-12-10-13-20-25)26-21-14-11-15-22-26/h10-16,18-22,24,27H,8-9,17,23H2,1-7H3,(H,36,38)/b18-16+/t24-,27-/m0/s1
InChIKeyRWBDOMPQUWMXKF-CZPKIJFNSA-N
MW591.79 g/mol
LogP6.46
Rot. Bonds12

About tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]dec-4-enoate

tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]dec-4-enoate (PubChem CID 45101608) has the molecular formula C32H44F3NO4Si and a molecular weight of 591.79 g/mol. Its IUPAC name is tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]dec-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]dec-4-enoate
PubChem CID45101608
Molecular FormulaC32H44F3NO4Si
Molecular Weight591.79 g/mol
Exact Mass591.30
IUPAC Nametert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]dec-4-enoate
SMILESCCCC[C@@H](/C=C/C[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C32H44F3NO4Si/c1-8-9-17-24(18-16-23-27(28(37)39-30(2,3)4)36-29(38)32(33,34)35)40-41(31(5,6)7,25-19-12-10-13-20-25)26-21-14-11-15-22-26/h10-16,18-22,24,27H,8-9,17,23H2,1-7H3,(H,36,38)/b18-16+/t24-,27-/m0/s1
InChIKeyRWBDOMPQUWMXKF-CZPKIJFNSA-N
XLogP6.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.79
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]dec-4-enoate?
The IUPAC name of tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]dec-4-enoate (CID 45101608) is tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]dec-4-enoate.
What is the SMILES notation for tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]dec-4-enoate?
The canonical SMILES for tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]dec-4-enoate is CCCC[C@@H](/C=C/C[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]dec-4-enoate?
The InChIKey is RWBDOMPQUWMXKF-CZPKIJFNSA-N. The full InChI is InChI=1S/C32H44F3NO4Si/c1-8-9-17-24(18-16-23-27(28(37)39-30(2,3)4)36-29(38)32(33,34)35)40-41(31(5,6)7,25-19-12-10-13-20-25)26-21-14-11-15-22-26/h10-16,18-22,24,27H,8-9,17,23H2,1-7H3,(H,36,38)/b18-16+/t24-,27-/m0/s1.
What are the key properties of tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]dec-4-enoate?
tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]dec-4-enoate has a molecular weight of 591.79 g/mol, XLogP of 6.46, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]dec-4-enoate is sourced from PubChem (CID 45101608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).