tert-butyl N-[(E,1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)but-2-enyl]carbamate

C21H34FNO3Si — CID 134954247

IUPACtert-butyl N-[(E,1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](/C=C/CO[Si](C)(C)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C21H34FNO3Si/c1-20(2,3)26-19(24)23-18(16-11-13-17(22)14-12-16)10-9-15-25-27(7,8)21(4,5)6/h9-14,18H,15H2,1-8H3,(H,23,24)/b10-9+/t18-/m1/s1
InChIKeyDCXSXUJBJJHKFP-QZEKMECESA-N
MW395.59 g/mol
LogP5.97
Rot. Bonds6

About tert-butyl N-[(E,1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)but-2-enyl]carbamate

tert-butyl N-[(E,1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)but-2-enyl]carbamate (PubChem CID 134954247) has the molecular formula C21H34FNO3Si and a molecular weight of 395.59 g/mol. Its IUPAC name is tert-butyl N-[(E,1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)but-2-enyl]carbamate
PubChem CID134954247
Molecular FormulaC21H34FNO3Si
Molecular Weight395.59 g/mol
Exact Mass395.23
IUPAC Nametert-butyl N-[(E,1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](/C=C/CO[Si](C)(C)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C21H34FNO3Si/c1-20(2,3)26-19(24)23-18(16-11-13-17(22)14-12-16)10-9-15-25-27(7,8)21(4,5)6/h9-14,18H,15H2,1-8H3,(H,23,24)/b10-9+/t18-/m1/s1
InChIKeyDCXSXUJBJJHKFP-QZEKMECESA-N
XLogP5.97
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.59
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(E,1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E,1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)but-2-enyl]carbamate (CID 134954247) is tert-butyl N-[(E,1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E,1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)but-2-enyl]carbamate is CC(C)(C)OC(=O)N[C@H](/C=C/CO[Si](C)(C)C(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(E,1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)but-2-enyl]carbamate?
The InChIKey is DCXSXUJBJJHKFP-QZEKMECESA-N. The full InChI is InChI=1S/C21H34FNO3Si/c1-20(2,3)26-19(24)23-18(16-11-13-17(22)14-12-16)10-9-15-25-27(7,8)21(4,5)6/h9-14,18H,15H2,1-8H3,(H,23,24)/b10-9+/t18-/m1/s1.
What are the key properties of tert-butyl N-[(E,1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)but-2-enyl]carbamate?
tert-butyl N-[(E,1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)but-2-enyl]carbamate has a molecular weight of 395.59 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)but-2-enyl]carbamate is sourced from PubChem (CID 134954247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).