ethyl 3-benzoyl-7-methyl-2-(trifluoromethyl)-3,8a-dihydroindolizine-1-carboxylate

C20H18F3NO3 — CID 134834271

IUPACethyl 3-benzoyl-7-methyl-2-(trifluoromethyl)-3,8a-dihydroindolizine-1-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)C(C(=O)c2ccccc2)N2C=CC(C)=CC12
InChIInChI=1S/C20H18F3NO3/c1-3-27-19(26)15-14-11-12(2)9-10-24(14)17(16(15)20(21,22)23)18(25)13-7-5-4-6-8-13/h4-11,14,17H,3H2,1-2H3
InChIKeyJIVSFLONRWQIFP-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.82
Rot. Bonds4

About ethyl 3-benzoyl-7-methyl-2-(trifluoromethyl)-3,8a-dihydroindolizine-1-carboxylate

ethyl 3-benzoyl-7-methyl-2-(trifluoromethyl)-3,8a-dihydroindolizine-1-carboxylate (PubChem CID 134834271) has the molecular formula C20H18F3NO3 and a molecular weight of 377.36 g/mol. Its IUPAC name is ethyl 3-benzoyl-7-methyl-2-(trifluoromethyl)-3,8a-dihydroindolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyl-7-methyl-2-(trifluoromethyl)-3,8a-dihydroindolizine-1-carboxylate
PubChem CID134834271
Molecular FormulaC20H18F3NO3
Molecular Weight377.36 g/mol
Exact Mass377.12
IUPAC Nameethyl 3-benzoyl-7-methyl-2-(trifluoromethyl)-3,8a-dihydroindolizine-1-carboxylate
SMILESCCOC(=O)C1=C(C(F)(F)F)C(C(=O)c2ccccc2)N2C=CC(C)=CC12
InChIInChI=1S/C20H18F3NO3/c1-3-27-19(26)15-14-11-12(2)9-10-24(14)17(16(15)20(21,22)23)18(25)13-7-5-4-6-8-13/h4-11,14,17H,3H2,1-2H3
InChIKeyJIVSFLONRWQIFP-UHFFFAOYSA-N
XLogP3.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-7-methyl-2-(trifluoromethyl)-3,8a-dihydroindolizine-1-carboxylate?
The IUPAC name of ethyl 3-benzoyl-7-methyl-2-(trifluoromethyl)-3,8a-dihydroindolizine-1-carboxylate (CID 134834271) is ethyl 3-benzoyl-7-methyl-2-(trifluoromethyl)-3,8a-dihydroindolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-benzoyl-7-methyl-2-(trifluoromethyl)-3,8a-dihydroindolizine-1-carboxylate?
The canonical SMILES for ethyl 3-benzoyl-7-methyl-2-(trifluoromethyl)-3,8a-dihydroindolizine-1-carboxylate is CCOC(=O)C1=C(C(F)(F)F)C(C(=O)c2ccccc2)N2C=CC(C)=CC12.
What is the InChIKey of ethyl 3-benzoyl-7-methyl-2-(trifluoromethyl)-3,8a-dihydroindolizine-1-carboxylate?
The InChIKey is JIVSFLONRWQIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3NO3/c1-3-27-19(26)15-14-11-12(2)9-10-24(14)17(16(15)20(21,22)23)18(25)13-7-5-4-6-8-13/h4-11,14,17H,3H2,1-2H3.
What are the key properties of ethyl 3-benzoyl-7-methyl-2-(trifluoromethyl)-3,8a-dihydroindolizine-1-carboxylate?
ethyl 3-benzoyl-7-methyl-2-(trifluoromethyl)-3,8a-dihydroindolizine-1-carboxylate has a molecular weight of 377.36 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzoyl-7-methyl-2-(trifluoromethyl)-3,8a-dihydroindolizine-1-carboxylate is sourced from PubChem (CID 134834271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).