benzyl (2S,4S,5S)-4-benzyl-2-phenyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate

C28H30F3NO4Si — CID 15338635

IUPACbenzyl (2S,4S,5S)-4-benzyl-2-phenyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
SMILESC[Si](C)(C)O[C@@]1(C(F)(F)F)O[C@@H](c2ccccc2)N(C(=O)OCc2ccccc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C28H30F3NO4Si/c1-37(2,3)36-27(28(29,30)31)24(19-21-13-7-4-8-14-21)32(25(35-27)23-17-11-6-12-18-23)26(33)34-20-22-15-9-5-10-16-22/h4-18,24-25H,19-20H2,1-3H3/t24-,25-,27-/m0/s1
InChIKeyMAYIZTDGUDJAHZ-KLJDGLGGSA-N
MW529.63 g/mol
LogP7.08
Rot. Bonds7

About benzyl (2S,4S,5S)-4-benzyl-2-phenyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate

benzyl (2S,4S,5S)-4-benzyl-2-phenyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate (PubChem CID 15338635) has the molecular formula C28H30F3NO4Si and a molecular weight of 529.63 g/mol. Its IUPAC name is benzyl (2S,4S,5S)-4-benzyl-2-phenyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S,5S)-4-benzyl-2-phenyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
PubChem CID15338635
Molecular FormulaC28H30F3NO4Si
Molecular Weight529.63 g/mol
Exact Mass529.19
IUPAC Namebenzyl (2S,4S,5S)-4-benzyl-2-phenyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
SMILESC[Si](C)(C)O[C@@]1(C(F)(F)F)O[C@@H](c2ccccc2)N(C(=O)OCc2ccccc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C28H30F3NO4Si/c1-37(2,3)36-27(28(29,30)31)24(19-21-13-7-4-8-14-21)32(25(35-27)23-17-11-6-12-18-23)26(33)34-20-22-15-9-5-10-16-22/h4-18,24-25H,19-20H2,1-3H3/t24-,25-,27-/m0/s1
InChIKeyMAYIZTDGUDJAHZ-KLJDGLGGSA-N
XLogP7.08
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S,5S)-4-benzyl-2-phenyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S,4S,5S)-4-benzyl-2-phenyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate (CID 15338635) is benzyl (2S,4S,5S)-4-benzyl-2-phenyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S,4S,5S)-4-benzyl-2-phenyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S,4S,5S)-4-benzyl-2-phenyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate is C[Si](C)(C)O[C@@]1(C(F)(F)F)O[C@@H](c2ccccc2)N(C(=O)OCc2ccccc2)[C@H]1Cc1ccccc1.
What is the InChIKey of benzyl (2S,4S,5S)-4-benzyl-2-phenyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
The InChIKey is MAYIZTDGUDJAHZ-KLJDGLGGSA-N. The full InChI is InChI=1S/C28H30F3NO4Si/c1-37(2,3)36-27(28(29,30)31)24(19-21-13-7-4-8-14-21)32(25(35-27)23-17-11-6-12-18-23)26(33)34-20-22-15-9-5-10-16-22/h4-18,24-25H,19-20H2,1-3H3/t24-,25-,27-/m0/s1.
What are the key properties of benzyl (2S,4S,5S)-4-benzyl-2-phenyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
benzyl (2S,4S,5S)-4-benzyl-2-phenyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate has a molecular weight of 529.63 g/mol, XLogP of 7.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S,5S)-4-benzyl-2-phenyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 15338635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).