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

C18H24F3NO6Si — CID 70301399

IUPACbenzyl (4S,5S)-4-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)C[C@@H]1N(C(=O)OCc2ccccc2)CO[C@@]1(O[Si](C)(C)C)C(F)(F)F
InChIInChI=1S/C18H24F3NO6Si/c1-25-15(23)10-14-17(18(19,20)21,28-29(2,3)4)27-12-22(14)16(24)26-11-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3/t14-,17-/m0/s1
InChIKeyGIWOALDQWFNDRV-YOEHRIQHSA-N
MW435.47 g/mol
LogP3.65
Rot. Bonds6

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

benzyl (4S,5S)-4-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate (PubChem CID 70301399) has the molecular formula C18H24F3NO6Si and a molecular weight of 435.47 g/mol. Its IUPAC name is benzyl (4S,5S)-4-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5S)-4-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
PubChem CID70301399
Molecular FormulaC18H24F3NO6Si
Molecular Weight435.47 g/mol
Exact Mass435.13
IUPAC Namebenzyl (4S,5S)-4-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)C[C@@H]1N(C(=O)OCc2ccccc2)CO[C@@]1(O[Si](C)(C)C)C(F)(F)F
InChIInChI=1S/C18H24F3NO6Si/c1-25-15(23)10-14-17(18(19,20)21,28-29(2,3)4)27-12-22(14)16(24)26-11-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3/t14-,17-/m0/s1
InChIKeyGIWOALDQWFNDRV-YOEHRIQHSA-N
XLogP3.65
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S,5S)-4-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate (CID 70301399) is benzyl (4S,5S)-4-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S,5S)-4-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S,5S)-4-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate is COC(=O)C[C@@H]1N(C(=O)OCc2ccccc2)CO[C@@]1(O[Si](C)(C)C)C(F)(F)F.
What is the InChIKey of benzyl (4S,5S)-4-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
The InChIKey is GIWOALDQWFNDRV-YOEHRIQHSA-N. The full InChI is InChI=1S/C18H24F3NO6Si/c1-25-15(23)10-14-17(18(19,20)21,28-29(2,3)4)27-12-22(14)16(24)26-11-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3/t14-,17-/m0/s1.
What are the key properties of benzyl (4S,5S)-4-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
benzyl (4S,5S)-4-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate has a molecular weight of 435.47 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5S)-4-(2-methoxy-2-oxoethyl)-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70301399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).