ethyl 2-[1,1-dimethyl-7-(trifluoromethyl)-2,3-dihydroindolizin-4-ium-3-yl]acetate

C15H19F3NO2+ — CID 134944116

IUPACethyl 2-[1,1-dimethyl-7-(trifluoromethyl)-2,3-dihydroindolizin-4-ium-3-yl]acetate
SMILESCCOC(=O)CC1CC(C)(C)c2cc(C(F)(F)F)cc[n+]21
InChIInChI=1S/C15H19F3NO2/c1-4-21-13(20)8-11-9-14(2,3)12-7-10(15(16,17)18)5-6-19(11)12/h5-7,11H,4,8-9H2,1-3H3/q+1
InChIKeySQLPRAZHRCFDMR-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.17
Rot. Bonds3

About ethyl 2-[1,1-dimethyl-7-(trifluoromethyl)-2,3-dihydroindolizin-4-ium-3-yl]acetate

ethyl 2-[1,1-dimethyl-7-(trifluoromethyl)-2,3-dihydroindolizin-4-ium-3-yl]acetate (PubChem CID 134944116) has the molecular formula C15H19F3NO2+ and a molecular weight of 302.32 g/mol. Its IUPAC name is ethyl 2-[1,1-dimethyl-7-(trifluoromethyl)-2,3-dihydroindolizin-4-ium-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1,1-dimethyl-7-(trifluoromethyl)-2,3-dihydroindolizin-4-ium-3-yl]acetate
PubChem CID134944116
Molecular FormulaC15H19F3NO2+
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Nameethyl 2-[1,1-dimethyl-7-(trifluoromethyl)-2,3-dihydroindolizin-4-ium-3-yl]acetate
SMILESCCOC(=O)CC1CC(C)(C)c2cc(C(F)(F)F)cc[n+]21
InChIInChI=1S/C15H19F3NO2/c1-4-21-13(20)8-11-9-14(2,3)12-7-10(15(16,17)18)5-6-19(11)12/h5-7,11H,4,8-9H2,1-3H3/q+1
InChIKeySQLPRAZHRCFDMR-UHFFFAOYSA-N
XLogP3.17
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1,1-dimethyl-7-(trifluoromethyl)-2,3-dihydroindolizin-4-ium-3-yl]acetate?
The IUPAC name of ethyl 2-[1,1-dimethyl-7-(trifluoromethyl)-2,3-dihydroindolizin-4-ium-3-yl]acetate (CID 134944116) is ethyl 2-[1,1-dimethyl-7-(trifluoromethyl)-2,3-dihydroindolizin-4-ium-3-yl]acetate.
What is the SMILES notation for ethyl 2-[1,1-dimethyl-7-(trifluoromethyl)-2,3-dihydroindolizin-4-ium-3-yl]acetate?
The canonical SMILES for ethyl 2-[1,1-dimethyl-7-(trifluoromethyl)-2,3-dihydroindolizin-4-ium-3-yl]acetate is CCOC(=O)CC1CC(C)(C)c2cc(C(F)(F)F)cc[n+]21.
What is the InChIKey of ethyl 2-[1,1-dimethyl-7-(trifluoromethyl)-2,3-dihydroindolizin-4-ium-3-yl]acetate?
The InChIKey is SQLPRAZHRCFDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3NO2/c1-4-21-13(20)8-11-9-14(2,3)12-7-10(15(16,17)18)5-6-19(11)12/h5-7,11H,4,8-9H2,1-3H3/q+1.
What are the key properties of ethyl 2-[1,1-dimethyl-7-(trifluoromethyl)-2,3-dihydroindolizin-4-ium-3-yl]acetate?
ethyl 2-[1,1-dimethyl-7-(trifluoromethyl)-2,3-dihydroindolizin-4-ium-3-yl]acetate has a molecular weight of 302.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1,1-dimethyl-7-(trifluoromethyl)-2,3-dihydroindolizin-4-ium-3-yl]acetate is sourced from PubChem (CID 134944116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).