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

C19H34F3NO4Si — CID 101376667

IUPACtert-butyl (E,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate
SMILESC[C@@H](/C=C/C[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34F3NO4Si/c1-13(27-28(8,9)18(5,6)7)11-10-12-14(15(24)26-17(2,3)4)23-16(25)19(20,21)22/h10-11,13-14H,12H2,1-9H3,(H,23,25)/b11-10+/t13-,14-/m0/s1
InChIKeyRLOQHMMUCNTHPV-NKVPIJFCSA-N
MW425.56 g/mol
LogP4.73
Rot. Bonds7

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

tert-butyl (E,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate (PubChem CID 101376667) has the molecular formula C19H34F3NO4Si and a molecular weight of 425.56 g/mol. Its IUPAC name is tert-butyl (E,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate
PubChem CID101376667
Molecular FormulaC19H34F3NO4Si
Molecular Weight425.56 g/mol
Exact Mass425.22
IUPAC Nametert-butyl (E,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate
SMILESC[C@@H](/C=C/C[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34F3NO4Si/c1-13(27-28(8,9)18(5,6)7)11-10-12-14(15(24)26-17(2,3)4)23-16(25)19(20,21)22/h10-11,13-14H,12H2,1-9H3,(H,23,25)/b11-10+/t13-,14-/m0/s1
InChIKeyRLOQHMMUCNTHPV-NKVPIJFCSA-N
XLogP4.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 54.73
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(dimethyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate?
The IUPAC name of tert-butyl (E,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate (CID 101376667) is tert-butyl (E,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate.
What is the SMILES notation for tert-butyl (E,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate?
The canonical SMILES for tert-butyl (E,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate is C[C@@H](/C=C/C[C@H](NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (E,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate?
The InChIKey is RLOQHMMUCNTHPV-NKVPIJFCSA-N. The full InChI is InChI=1S/C19H34F3NO4Si/c1-13(27-28(8,9)18(5,6)7)11-10-12-14(15(24)26-17(2,3)4)23-16(25)19(20,21)22/h10-11,13-14H,12H2,1-9H3,(H,23,25)/b11-10+/t13-,14-/m0/s1.
What are the key properties of tert-butyl (E,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate?
tert-butyl (E,2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate has a molecular weight of 425.56 g/mol, XLogP of 4.73, 7 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(dimethyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]hept-4-enoate is sourced from PubChem (CID 101376667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).