tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate

C13H16F3N3O4 — CID 58488262

IUPACtert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)OC[C@@H]1Cn1cnc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3N3O4/c1-12(2,3)23-11(21)19-8(6-22-10(19)20)4-18-5-9(17-7-18)13(14,15)16/h5,7-8H,4,6H2,1-3H3/t8-/m0/s1
InChIKeyVMTBPIGZDWIIBH-QMMMGPOBSA-N
MW335.28 g/mol
LogP2.66
Rot. Bonds2

About tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 58488262) has the molecular formula C13H16F3N3O4 and a molecular weight of 335.28 g/mol. Its IUPAC name is tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate
PubChem CID58488262
Molecular FormulaC13H16F3N3O4
Molecular Weight335.28 g/mol
Exact Mass335.11
IUPAC Nametert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)OC[C@@H]1Cn1cnc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3N3O4/c1-12(2,3)23-11(21)19-8(6-22-10(19)20)4-18-5-9(17-7-18)13(14,15)16/h5,7-8H,4,6H2,1-3H3/t8-/m0/s1
InChIKeyVMTBPIGZDWIIBH-QMMMGPOBSA-N
XLogP2.66
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate (CID 58488262) is tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(=O)OC[C@@H]1Cn1cnc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is VMTBPIGZDWIIBH-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16F3N3O4/c1-12(2,3)23-11(21)19-8(6-22-10(19)20)4-18-5-9(17-7-18)13(14,15)16/h5,7-8H,4,6H2,1-3H3/t8-/m0/s1.
What are the key properties of tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 335.28 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2-oxo-4-[[4-(trifluoromethyl)imidazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58488262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).