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

C30H36F3NO3Si — CID 68718850

IUPACtert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate
SMILESC[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/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/h8-20,27H,1-7H3,(H,34,35)/t20-,27+/m1/s1
InChIKeyVGURLWUFGRSMGQ-HRFSGMKKSA-N
MW543.70 g/mol
LogP6.63
Rot. Bonds7

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

tert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate (PubChem CID 68718850) has the molecular formula C30H36F3NO3Si and a molecular weight of 543.70 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate
PubChem CID68718850
Molecular FormulaC30H36F3NO3Si
Molecular Weight543.70 g/mol
Exact Mass543.24
IUPAC Nametert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate
SMILESC[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/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/h8-20,27H,1-7H3,(H,34,35)/t20-,27+/m1/s1
InChIKeyVGURLWUFGRSMGQ-HRFSGMKKSA-N
XLogP6.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 56.63
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'}

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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?
The IUPAC name of tert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate (CID 68718850) is tert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate is 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?
The InChIKey is VGURLWUFGRSMGQ-HRFSGMKKSA-N. The full InChI is InChI=1S/C30H36F3NO3Si/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/h8-20,27H,1-7H3,(H,34,35)/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 N-[(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-1-(3,4,5-trifluorophenyl)propyl]carbamate has a molecular weight of 543.70 g/mol, XLogP of 6.63, 7 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 is sourced from PubChem (CID 68718850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).