tert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate;tert-butyl-chloro-diphenylsilane

C46H55ClF3NO3Si2 — CID 160927895

IUPACtert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate;tert-butyl-chloro-diphenylsilane
SMILESCC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C30H36F3NO3Si.C16H19ClSi/c1-20(27(34-28(35)36-29(2,3)4)21-18-24(31)26(33)25(32)19-21)37-38(30(5,6)7,22-14-10-8-11-15-22)23-16-12-9-13-17-23;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h8-20,27H,1-7H3,(H,34,35);4-13H,1-3H3/t20-,27+;/m1./s1
InChIKeySSWOXVIFQGCJEB-BCKHYTPRSA-N
MW818.57 g/mol
LogP10.42
Rot. Bonds9

About tert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate;tert-butyl-chloro-diphenylsilane

tert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate;tert-butyl-chloro-diphenylsilane (PubChem CID 160927895) has the molecular formula C46H55ClF3NO3Si2 and a molecular weight of 818.57 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate;tert-butyl-chloro-diphenylsilane.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate;tert-butyl-chloro-diphenylsilane
PubChem CID160927895
Molecular FormulaC46H55ClF3NO3Si2
Molecular Weight818.57 g/mol
Exact Mass817.34
IUPAC Nametert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate;tert-butyl-chloro-diphenylsilane
SMILESCC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C30H36F3NO3Si.C16H19ClSi/c1-20(27(34-28(35)36-29(2,3)4)21-18-24(31)26(33)25(32)19-21)37-38(30(5,6)7,22-14-10-8-11-15-22)23-16-12-9-13-17-23;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h8-20,27H,1-7H3,(H,34,35);4-13H,1-3H3/t20-,27+;/m1./s1
InChIKeySSWOXVIFQGCJEB-BCKHYTPRSA-N
XLogP10.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.57
LogP ≤ 510.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate;tert-butyl-chloro-diphenylsilane?
The IUPAC name of tert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate;tert-butyl-chloro-diphenylsilane (CID 160927895) is tert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate;tert-butyl-chloro-diphenylsilane.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate;tert-butyl-chloro-diphenylsilane?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate;tert-butyl-chloro-diphenylsilane is CC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)c1cc(F)c(F)c(F)c1.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate;tert-butyl-chloro-diphenylsilane?
The InChIKey is SSWOXVIFQGCJEB-BCKHYTPRSA-N. The full InChI is InChI=1S/C30H36F3NO3Si.C16H19ClSi/c1-20(27(34-28(35)36-29(2,3)4)21-18-24(31)26(33)25(32)19-21)37-38(30(5,6)7,22-14-10-8-11-15-22)23-16-12-9-13-17-23;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15/h8-20,27H,1-7H3,(H,34,35);4-13H,1-3H3/t20-,27+;/m1./s1.
What are the key properties of tert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate;tert-butyl-chloro-diphenylsilane?
tert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate;tert-butyl-chloro-diphenylsilane has a molecular weight of 818.57 g/mol, XLogP of 10.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate;tert-butyl-chloro-diphenylsilane is sourced from PubChem (CID 160927895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).