benzyl (2S,4S,5S)-2-tert-butyl-4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate

C20H30F3NO4Si — CID 57161011

IUPACbenzyl (2S,4S,5S)-2-tert-butyl-4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1N(C(=O)OCc2ccccc2)[C@H](C(C)(C)C)O[C@@]1(O[Si](C)(C)C)C(F)(F)F
InChIInChI=1S/C20H30F3NO4Si/c1-14-19(20(21,22)23,28-29(5,6)7)27-16(18(2,3)4)24(14)17(25)26-13-15-11-9-8-10-12-15/h8-12,14,16H,13H2,1-7H3/t14-,16-,19-/m0/s1
InChIKeyZWMSXQWKAGZZSX-QOKNQOGYSA-N
MW433.54 g/mol
LogP5.53
Rot. Bonds4

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

benzyl (2S,4S,5S)-2-tert-butyl-4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate (PubChem CID 57161011) has the molecular formula C20H30F3NO4Si and a molecular weight of 433.54 g/mol. Its IUPAC name is benzyl (2S,4S,5S)-2-tert-butyl-4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S,5S)-2-tert-butyl-4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
PubChem CID57161011
Molecular FormulaC20H30F3NO4Si
Molecular Weight433.54 g/mol
Exact Mass433.19
IUPAC Namebenzyl (2S,4S,5S)-2-tert-butyl-4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1N(C(=O)OCc2ccccc2)[C@H](C(C)(C)C)O[C@@]1(O[Si](C)(C)C)C(F)(F)F
InChIInChI=1S/C20H30F3NO4Si/c1-14-19(20(21,22)23,28-29(5,6)7)27-16(18(2,3)4)24(14)17(25)26-13-15-11-9-8-10-12-15/h8-12,14,16H,13H2,1-7H3/t14-,16-,19-/m0/s1
InChIKeyZWMSXQWKAGZZSX-QOKNQOGYSA-N
XLogP5.53
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.54
LogP ≤ 55.53
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)-2-tert-butyl-4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S,4S,5S)-2-tert-butyl-4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate (CID 57161011) is benzyl (2S,4S,5S)-2-tert-butyl-4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S,4S,5S)-2-tert-butyl-4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S,4S,5S)-2-tert-butyl-4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate is C[C@@H]1N(C(=O)OCc2ccccc2)[C@H](C(C)(C)C)O[C@@]1(O[Si](C)(C)C)C(F)(F)F.
What is the InChIKey of benzyl (2S,4S,5S)-2-tert-butyl-4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZWMSXQWKAGZZSX-QOKNQOGYSA-N. The full InChI is InChI=1S/C20H30F3NO4Si/c1-14-19(20(21,22)23,28-29(5,6)7)27-16(18(2,3)4)24(14)17(25)26-13-15-11-9-8-10-12-15/h8-12,14,16H,13H2,1-7H3/t14-,16-,19-/m0/s1.
What are the key properties of benzyl (2S,4S,5S)-2-tert-butyl-4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
benzyl (2S,4S,5S)-2-tert-butyl-4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate has a molecular weight of 433.54 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S,5S)-2-tert-butyl-4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 57161011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).