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

C22H26F3NO4Si — CID 57311188

IUPACbenzyl (4S,5S)-4-benzyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
SMILESC[Si](C)(C)O[C@@]1(C(F)(F)F)OCN(C(=O)OCc2ccccc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C22H26F3NO4Si/c1-31(2,3)30-21(22(23,24)25)19(14-17-10-6-4-7-11-17)26(16-29-21)20(27)28-15-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3/t19-,21-/m0/s1
InChIKeySYNYTHBYTFFYST-FPOVZHCZSA-N
MW453.53 g/mol
LogP5.33
Rot. Bonds6

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

benzyl (4S,5S)-4-benzyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate (PubChem CID 57311188) has the molecular formula C22H26F3NO4Si and a molecular weight of 453.53 g/mol. Its IUPAC name is benzyl (4S,5S)-4-benzyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5S)-4-benzyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
PubChem CID57311188
Molecular FormulaC22H26F3NO4Si
Molecular Weight453.53 g/mol
Exact Mass453.16
IUPAC Namebenzyl (4S,5S)-4-benzyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
SMILESC[Si](C)(C)O[C@@]1(C(F)(F)F)OCN(C(=O)OCc2ccccc2)[C@H]1Cc1ccccc1
InChIInChI=1S/C22H26F3NO4Si/c1-31(2,3)30-21(22(23,24)25)19(14-17-10-6-4-7-11-17)26(16-29-21)20(27)28-15-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3/t19-,21-/m0/s1
InChIKeySYNYTHBYTFFYST-FPOVZHCZSA-N
XLogP5.33
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.53
LogP ≤ 55.33
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 (4S,5S)-4-benzyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S,5S)-4-benzyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate (CID 57311188) is benzyl (4S,5S)-4-benzyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S,5S)-4-benzyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S,5S)-4-benzyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate is C[Si](C)(C)O[C@@]1(C(F)(F)F)OCN(C(=O)OCc2ccccc2)[C@H]1Cc1ccccc1.
What is the InChIKey of benzyl (4S,5S)-4-benzyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
The InChIKey is SYNYTHBYTFFYST-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H26F3NO4Si/c1-31(2,3)30-21(22(23,24)25)19(14-17-10-6-4-7-11-17)26(16-29-21)20(27)28-15-18-12-8-5-9-13-18/h4-13,19H,14-16H2,1-3H3/t19-,21-/m0/s1.
What are the key properties of benzyl (4S,5S)-4-benzyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
benzyl (4S,5S)-4-benzyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate has a molecular weight of 453.53 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5S)-4-benzyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 57311188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).