tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylsulfanyl)hexan-2-yl]carbamate

C25H40BrFN2O3SSi — CID 131743613

IUPACtert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylsulfanyl)hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@](C)(c1cc(Br)ccc1F)C(CCCO[Si](C)(C)C(C)(C)C)SCC#N
InChIInChI=1S/C25H40BrFN2O3SSi/c1-23(2,3)32-22(30)29-25(7,19-17-18(26)12-13-20(19)27)21(33-16-14-28)11-10-15-31-34(8,9)24(4,5)6/h12-13,17,21H,10-11,15-16H2,1-9H3,(H,29,30)/t21?,25-/m1/s1
InChIKeyUTBBXEMWYJJQMD-UIDYPRJRSA-N
MW575.66 g/mol
LogP7.76
Rot. Bonds10

About tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylsulfanyl)hexan-2-yl]carbamate

tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylsulfanyl)hexan-2-yl]carbamate (PubChem CID 131743613) has the molecular formula C25H40BrFN2O3SSi and a molecular weight of 575.66 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylsulfanyl)hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylsulfanyl)hexan-2-yl]carbamate
PubChem CID131743613
Molecular FormulaC25H40BrFN2O3SSi
Molecular Weight575.66 g/mol
Exact Mass574.17
IUPAC Nametert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylsulfanyl)hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@](C)(c1cc(Br)ccc1F)C(CCCO[Si](C)(C)C(C)(C)C)SCC#N
InChIInChI=1S/C25H40BrFN2O3SSi/c1-23(2,3)32-22(30)29-25(7,19-17-18(26)12-13-20(19)27)21(33-16-14-28)11-10-15-31-34(8,9)24(4,5)6/h12-13,17,21H,10-11,15-16H2,1-9H3,(H,29,30)/t21?,25-/m1/s1
InChIKeyUTBBXEMWYJJQMD-UIDYPRJRSA-N
XLogP7.76
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.66
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylsulfanyl)hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylsulfanyl)hexan-2-yl]carbamate (CID 131743613) is tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylsulfanyl)hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylsulfanyl)hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylsulfanyl)hexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@](C)(c1cc(Br)ccc1F)C(CCCO[Si](C)(C)C(C)(C)C)SCC#N.
What is the InChIKey of tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylsulfanyl)hexan-2-yl]carbamate?
The InChIKey is UTBBXEMWYJJQMD-UIDYPRJRSA-N. The full InChI is InChI=1S/C25H40BrFN2O3SSi/c1-23(2,3)32-22(30)29-25(7,19-17-18(26)12-13-20(19)27)21(33-16-14-28)11-10-15-31-34(8,9)24(4,5)6/h12-13,17,21H,10-11,15-16H2,1-9H3,(H,29,30)/t21?,25-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylsulfanyl)hexan-2-yl]carbamate?
tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylsulfanyl)hexan-2-yl]carbamate has a molecular weight of 575.66 g/mol, XLogP of 7.76, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylsulfanyl)hexan-2-yl]carbamate is sourced from PubChem (CID 131743613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).