methyl 3-(oxan-3-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate

C13H17F3N2O3 — CID 91091882

IUPACmethyl 3-(oxan-3-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate
SMILESCOC(=O)C(CC1CCCOC1)n1cnc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O3/c1-20-12(19)10(5-9-3-2-4-21-7-9)18-6-11(17-8-18)13(14,15)16/h6,8-10H,2-5,7H2,1H3
InChIKeyJIKIMCPIBCVOQS-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.43
Rot. Bonds4

About methyl 3-(oxan-3-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate

methyl 3-(oxan-3-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate (PubChem CID 91091882) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is methyl 3-(oxan-3-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(oxan-3-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate
PubChem CID91091882
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Namemethyl 3-(oxan-3-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate
SMILESCOC(=O)C(CC1CCCOC1)n1cnc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3N2O3/c1-20-12(19)10(5-9-3-2-4-21-7-9)18-6-11(17-8-18)13(14,15)16/h6,8-10H,2-5,7H2,1H3
InChIKeyJIKIMCPIBCVOQS-UHFFFAOYSA-N
XLogP2.43
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(oxan-3-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate?
The IUPAC name of methyl 3-(oxan-3-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate (CID 91091882) is methyl 3-(oxan-3-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-(oxan-3-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate?
The canonical SMILES for methyl 3-(oxan-3-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate is COC(=O)C(CC1CCCOC1)n1cnc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-(oxan-3-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate?
The InChIKey is JIKIMCPIBCVOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-20-12(19)10(5-9-3-2-4-21-7-9)18-6-11(17-8-18)13(14,15)16/h6,8-10H,2-5,7H2,1H3.
What are the key properties of methyl 3-(oxan-3-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate?
methyl 3-(oxan-3-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate has a molecular weight of 306.28 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(oxan-3-yl)-2-[4-(trifluoromethyl)imidazol-1-yl]propanoate is sourced from PubChem (CID 91091882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).