tert-butyl (4S)-4-ethyl-2-(3-methylimidazol-4-yl)-5-oxooxolane-3-carboxylate;2,2,2-trifluoroacetic acid

C17H23F3N2O6 — CID 161289355

IUPACtert-butyl (4S)-4-ethyl-2-(3-methylimidazol-4-yl)-5-oxooxolane-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1C(=O)OC(c2cncn2C)C1C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O4.C2HF3O2/c1-6-9-11(14(19)21-15(2,3)4)12(20-13(9)18)10-7-16-8-17(10)5;3-2(4,5)1(6)7/h7-9,11-12H,6H2,1-5H3;(H,6,7)/t9-,11?,12?;/m0./s1
InChIKeyXILATVURPIWYMH-CCZQXZLESA-N
MW408.37 g/mol
LogP2.64
Rot. Bonds3

About tert-butyl (4S)-4-ethyl-2-(3-methylimidazol-4-yl)-5-oxooxolane-3-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl (4S)-4-ethyl-2-(3-methylimidazol-4-yl)-5-oxooxolane-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 161289355) has the molecular formula C17H23F3N2O6 and a molecular weight of 408.37 g/mol. Its IUPAC name is tert-butyl (4S)-4-ethyl-2-(3-methylimidazol-4-yl)-5-oxooxolane-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl (4S)-4-ethyl-2-(3-methylimidazol-4-yl)-5-oxooxolane-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID161289355
Molecular FormulaC17H23F3N2O6
Molecular Weight408.37 g/mol
Exact Mass408.15
IUPAC Nametert-butyl (4S)-4-ethyl-2-(3-methylimidazol-4-yl)-5-oxooxolane-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC[C@@H]1C(=O)OC(c2cncn2C)C1C(=O)OC(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O4.C2HF3O2/c1-6-9-11(14(19)21-15(2,3)4)12(20-13(9)18)10-7-16-8-17(10)5;3-2(4,5)1(6)7/h7-9,11-12H,6H2,1-5H3;(H,6,7)/t9-,11?,12?;/m0./s1
InChIKeyXILATVURPIWYMH-CCZQXZLESA-N
XLogP2.64
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-ethyl-2-(3-methylimidazol-4-yl)-5-oxooxolane-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl (4S)-4-ethyl-2-(3-methylimidazol-4-yl)-5-oxooxolane-3-carboxylate;2,2,2-trifluoroacetic acid (CID 161289355) is tert-butyl (4S)-4-ethyl-2-(3-methylimidazol-4-yl)-5-oxooxolane-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl (4S)-4-ethyl-2-(3-methylimidazol-4-yl)-5-oxooxolane-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl (4S)-4-ethyl-2-(3-methylimidazol-4-yl)-5-oxooxolane-3-carboxylate;2,2,2-trifluoroacetic acid is CC[C@@H]1C(=O)OC(c2cncn2C)C1C(=O)OC(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (4S)-4-ethyl-2-(3-methylimidazol-4-yl)-5-oxooxolane-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is XILATVURPIWYMH-CCZQXZLESA-N. The full InChI is InChI=1S/C15H22N2O4.C2HF3O2/c1-6-9-11(14(19)21-15(2,3)4)12(20-13(9)18)10-7-16-8-17(10)5;3-2(4,5)1(6)7/h7-9,11-12H,6H2,1-5H3;(H,6,7)/t9-,11?,12?;/m0./s1.
What are the key properties of tert-butyl (4S)-4-ethyl-2-(3-methylimidazol-4-yl)-5-oxooxolane-3-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl (4S)-4-ethyl-2-(3-methylimidazol-4-yl)-5-oxooxolane-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 408.37 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-ethyl-2-(3-methylimidazol-4-yl)-5-oxooxolane-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161289355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).