methyl (2R,6R)-6-methyl-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]morpholine-2-carboxylate

C13H18F3N3O3 — CID 97064946

IUPACmethyl (2R,6R)-6-methyl-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]morpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(Cc2nccn2CC(F)(F)F)C[C@@H](C)O1
InChIInChI=1S/C13H18F3N3O3/c1-9-5-18(6-10(22-9)12(20)21-2)7-11-17-3-4-19(11)8-13(14,15)16/h3-4,9-10H,5-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyWDLBOQXDFYKKLX-NXEZZACHSA-N
MW321.30 g/mol
LogP1.21
Rot. Bonds4

About methyl (2R,6R)-6-methyl-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]morpholine-2-carboxylate

methyl (2R,6R)-6-methyl-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]morpholine-2-carboxylate (PubChem CID 97064946) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is methyl (2R,6R)-6-methyl-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,6R)-6-methyl-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]morpholine-2-carboxylate
PubChem CID97064946
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC Namemethyl (2R,6R)-6-methyl-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]morpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(Cc2nccn2CC(F)(F)F)C[C@@H](C)O1
InChIInChI=1S/C13H18F3N3O3/c1-9-5-18(6-10(22-9)12(20)21-2)7-11-17-3-4-19(11)8-13(14,15)16/h3-4,9-10H,5-8H2,1-2H3/t9-,10-/m1/s1
InChIKeyWDLBOQXDFYKKLX-NXEZZACHSA-N
XLogP1.21
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2R,6R)-6-methyl-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]morpholine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,6R)-6-methyl-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]morpholine-2-carboxylate?
The IUPAC name of methyl (2R,6R)-6-methyl-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]morpholine-2-carboxylate (CID 97064946) is methyl (2R,6R)-6-methyl-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]morpholine-2-carboxylate.
What is the SMILES notation for methyl (2R,6R)-6-methyl-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]morpholine-2-carboxylate?
The canonical SMILES for methyl (2R,6R)-6-methyl-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]morpholine-2-carboxylate is COC(=O)[C@H]1CN(Cc2nccn2CC(F)(F)F)C[C@@H](C)O1.
What is the InChIKey of methyl (2R,6R)-6-methyl-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]morpholine-2-carboxylate?
The InChIKey is WDLBOQXDFYKKLX-NXEZZACHSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-9-5-18(6-10(22-9)12(20)21-2)7-11-17-3-4-19(11)8-13(14,15)16/h3-4,9-10H,5-8H2,1-2H3/t9-,10-/m1/s1.
What are the key properties of methyl (2R,6R)-6-methyl-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]morpholine-2-carboxylate?
methyl (2R,6R)-6-methyl-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]morpholine-2-carboxylate has a molecular weight of 321.30 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6R)-6-methyl-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]morpholine-2-carboxylate is sourced from PubChem (CID 97064946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).