ethyl 2-(2,2,2-trifluoroacetyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxylate

C17H18F3NO3 — CID 148904091

IUPACethyl 2-(2,2,2-trifluoroacetyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC21CCC1
InChIInChI=1S/C17H18F3NO3/c1-2-24-14(22)11-4-5-13-12(8-11)9-21(15(23)17(18,19)20)10-16(13)6-3-7-16/h4-5,8H,2-3,6-7,9-10H2,1H3
InChIKeyPHIXMGYCXMYQIV-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.19
Rot. Bonds2

About ethyl 2-(2,2,2-trifluoroacetyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxylate

ethyl 2-(2,2,2-trifluoroacetyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxylate (PubChem CID 148904091) has the molecular formula C17H18F3NO3 and a molecular weight of 341.33 g/mol. Its IUPAC name is ethyl 2-(2,2,2-trifluoroacetyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,2,2-trifluoroacetyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxylate
PubChem CID148904091
Molecular FormulaC17H18F3NO3
Molecular Weight341.33 g/mol
Exact Mass341.12
IUPAC Nameethyl 2-(2,2,2-trifluoroacetyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC21CCC1
InChIInChI=1S/C17H18F3NO3/c1-2-24-14(22)11-4-5-13-12(8-11)9-21(15(23)17(18,19)20)10-16(13)6-3-7-16/h4-5,8H,2-3,6-7,9-10H2,1H3
InChIKeyPHIXMGYCXMYQIV-UHFFFAOYSA-N
XLogP3.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2,2-trifluoroacetyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxylate?
The IUPAC name of ethyl 2-(2,2,2-trifluoroacetyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxylate (CID 148904091) is ethyl 2-(2,2,2-trifluoroacetyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxylate.
What is the SMILES notation for ethyl 2-(2,2,2-trifluoroacetyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxylate?
The canonical SMILES for ethyl 2-(2,2,2-trifluoroacetyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxylate is CCOC(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC21CCC1.
What is the InChIKey of ethyl 2-(2,2,2-trifluoroacetyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxylate?
The InChIKey is PHIXMGYCXMYQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO3/c1-2-24-14(22)11-4-5-13-12(8-11)9-21(15(23)17(18,19)20)10-16(13)6-3-7-16/h4-5,8H,2-3,6-7,9-10H2,1H3.
What are the key properties of ethyl 2-(2,2,2-trifluoroacetyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxylate?
ethyl 2-(2,2,2-trifluoroacetyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxylate has a molecular weight of 341.33 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2,2-trifluoroacetyl)spiro[1,3-dihydroisoquinoline-4,1'-cyclobutane]-7-carboxylate is sourced from PubChem (CID 148904091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).