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

C26H34F3NO4Si — CID 15338634

IUPACbenzyl (2S,4S,5S)-4-benzyl-2-tert-butyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)[C@@H]1O[C@@](O[Si](C)(C)C)(C(F)(F)F)[C@H](Cc2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H34F3NO4Si/c1-24(2,3)22-30(23(31)32-18-20-15-11-8-12-16-20)21(17-19-13-9-7-10-14-19)25(33-22,26(27,28)29)34-35(4,5)6/h7-16,21-22H,17-18H2,1-6H3/t21-,22-,25-/m0/s1
InChIKeyWBJLDPLBWCGOKG-HWBMXIPRSA-N
MW509.64 g/mol
LogP6.75
Rot. Bonds6

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

benzyl (2S,4S,5S)-4-benzyl-2-tert-butyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate (PubChem CID 15338634) has the molecular formula C26H34F3NO4Si and a molecular weight of 509.64 g/mol. Its IUPAC name is benzyl (2S,4S,5S)-4-benzyl-2-tert-butyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S,5S)-4-benzyl-2-tert-butyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
PubChem CID15338634
Molecular FormulaC26H34F3NO4Si
Molecular Weight509.64 g/mol
Exact Mass509.22
IUPAC Namebenzyl (2S,4S,5S)-4-benzyl-2-tert-butyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)[C@@H]1O[C@@](O[Si](C)(C)C)(C(F)(F)F)[C@H](Cc2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H34F3NO4Si/c1-24(2,3)22-30(23(31)32-18-20-15-11-8-12-16-20)21(17-19-13-9-7-10-14-19)25(33-22,26(27,28)29)34-35(4,5)6/h7-16,21-22H,17-18H2,1-6H3/t21-,22-,25-/m0/s1
InChIKeyWBJLDPLBWCGOKG-HWBMXIPRSA-N
XLogP6.75
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 56.75
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-tert-butyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S,4S,5S)-4-benzyl-2-tert-butyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate (CID 15338634) is benzyl (2S,4S,5S)-4-benzyl-2-tert-butyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S,4S,5S)-4-benzyl-2-tert-butyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S,4S,5S)-4-benzyl-2-tert-butyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate is CC(C)(C)[C@@H]1O[C@@](O[Si](C)(C)C)(C(F)(F)F)[C@H](Cc2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S,5S)-4-benzyl-2-tert-butyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
The InChIKey is WBJLDPLBWCGOKG-HWBMXIPRSA-N. The full InChI is InChI=1S/C26H34F3NO4Si/c1-24(2,3)22-30(23(31)32-18-20-15-11-8-12-16-20)21(17-19-13-9-7-10-14-19)25(33-22,26(27,28)29)34-35(4,5)6/h7-16,21-22H,17-18H2,1-6H3/t21-,22-,25-/m0/s1.
What are the key properties of benzyl (2S,4S,5S)-4-benzyl-2-tert-butyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate?
benzyl (2S,4S,5S)-4-benzyl-2-tert-butyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate has a molecular weight of 509.64 g/mol, XLogP of 6.75, 6 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-tert-butyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 15338634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).