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

C16H20F3NO4 — CID 134906776

IUPACtert-butyl (4S)-4-benzyl-5-hydroxy-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1COC(O)(C(F)(F)F)[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H20F3NO4/c1-14(2,3)24-13(21)20-10-23-15(22,16(17,18)19)12(20)9-11-7-5-4-6-8-11/h4-8,12,22H,9-10H2,1-3H3/t12-,15?/m0/s1
InChIKeyKQMUCCLCHIMBPC-SFVWDYPZSA-N
MW347.33 g/mol
LogP3.07
Rot. Bonds2

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

tert-butyl (4S)-4-benzyl-5-hydroxy-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 134906776) has the molecular formula C16H20F3NO4 and a molecular weight of 347.33 g/mol. Its IUPAC name is tert-butyl (4S)-4-benzyl-5-hydroxy-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-benzyl-5-hydroxy-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate
PubChem CID134906776
Molecular FormulaC16H20F3NO4
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Nametert-butyl (4S)-4-benzyl-5-hydroxy-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1COC(O)(C(F)(F)F)[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H20F3NO4/c1-14(2,3)24-13(21)20-10-23-15(22,16(17,18)19)12(20)9-11-7-5-4-6-8-11/h4-8,12,22H,9-10H2,1-3H3/t12-,15?/m0/s1
InChIKeyKQMUCCLCHIMBPC-SFVWDYPZSA-N
XLogP3.07
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-benzyl-5-hydroxy-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-benzyl-5-hydroxy-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate (CID 134906776) is tert-butyl (4S)-4-benzyl-5-hydroxy-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-benzyl-5-hydroxy-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-benzyl-5-hydroxy-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1COC(O)(C(F)(F)F)[C@@H]1Cc1ccccc1.
What is the InChIKey of tert-butyl (4S)-4-benzyl-5-hydroxy-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is KQMUCCLCHIMBPC-SFVWDYPZSA-N. The full InChI is InChI=1S/C16H20F3NO4/c1-14(2,3)24-13(21)20-10-23-15(22,16(17,18)19)12(20)9-11-7-5-4-6-8-11/h4-8,12,22H,9-10H2,1-3H3/t12-,15?/m0/s1.
What are the key properties of tert-butyl (4S)-4-benzyl-5-hydroxy-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-benzyl-5-hydroxy-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 347.33 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-benzyl-5-hydroxy-5-(trifluoromethyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134906776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).