ethyl 2-(4-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetate;2,2,2-trifluoroacetic acid

C19H23BrF3NO4 — CID 131730263

IUPACethyl 2-(4-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CC1CC2(CCNCC2)c2c(Br)cccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22BrNO2.C2HF3O2/c1-2-21-15(20)10-12-11-17(6-8-19-9-7-17)16-13(12)4-3-5-14(16)18;3-2(4,5)1(6)7/h3-5,12,19H,2,6-11H2,1H3;(H,6,7)
InChIKeyVFQUFPSPNOJGGT-UHFFFAOYSA-N
MW466.29 g/mol
LogP4.14
Rot. Bonds3

About ethyl 2-(4-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetate;2,2,2-trifluoroacetic acid

ethyl 2-(4-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetate;2,2,2-trifluoroacetic acid (PubChem CID 131730263) has the molecular formula C19H23BrF3NO4 and a molecular weight of 466.29 g/mol. Its IUPAC name is ethyl 2-(4-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 2-(4-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetate;2,2,2-trifluoroacetic acid
PubChem CID131730263
Molecular FormulaC19H23BrF3NO4
Molecular Weight466.29 g/mol
Exact Mass465.08
IUPAC Nameethyl 2-(4-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CC1CC2(CCNCC2)c2c(Br)cccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22BrNO2.C2HF3O2/c1-2-21-15(20)10-12-11-17(6-8-19-9-7-17)16-13(12)4-3-5-14(16)18;3-2(4,5)1(6)7/h3-5,12,19H,2,6-11H2,1H3;(H,6,7)
InChIKeyVFQUFPSPNOJGGT-UHFFFAOYSA-N
XLogP4.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.29
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 2-(4-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetate;2,2,2-trifluoroacetic acid (CID 131730263) is ethyl 2-(4-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 2-(4-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 2-(4-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetate;2,2,2-trifluoroacetic acid is CCOC(=O)CC1CC2(CCNCC2)c2c(Br)cccc21.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 2-(4-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetate;2,2,2-trifluoroacetic acid?
The InChIKey is VFQUFPSPNOJGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2.C2HF3O2/c1-2-21-15(20)10-12-11-17(6-8-19-9-7-17)16-13(12)4-3-5-14(16)18;3-2(4,5)1(6)7/h3-5,12,19H,2,6-11H2,1H3;(H,6,7).
What are the key properties of ethyl 2-(4-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetate;2,2,2-trifluoroacetic acid?
ethyl 2-(4-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetate;2,2,2-trifluoroacetic acid has a molecular weight of 466.29 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromospiro[1,2-dihydroindene-3,4'-piperidine]-1-yl)acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131730263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).