2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid

C22H25F3N2O5S — CID 11656039

IUPAC2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(Cc1cscn1)CN1CCC2(CC1)OCCc1ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3S.C2HF3O2/c23-19(24)16(11-17-13-26-14-21-17)12-22-8-6-20(7-9-22)18-4-2-1-3-15(18)5-10-25-20;3-2(4,5)1(6)7/h1-4,13-14,16H,5-12H2,(H,23,24);(H,6,7)
InChIKeyDAVSRAVKDATEBI-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.58
Rot. Bonds5

About 2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid

2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 11656039) has the molecular formula C22H25F3N2O5S and a molecular weight of 486.51 g/mol. Its IUPAC name is 2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID11656039
Molecular FormulaC22H25F3N2O5S
Molecular Weight486.51 g/mol
Exact Mass486.14
IUPAC Name2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(Cc1cscn1)CN1CCC2(CC1)OCCc1ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3S.C2HF3O2/c23-19(24)16(11-17-13-26-14-21-17)12-22-8-6-20(7-9-22)18-4-2-1-3-15(18)5-10-25-20;3-2(4,5)1(6)7/h1-4,13-14,16H,5-12H2,(H,23,24);(H,6,7)
InChIKeyDAVSRAVKDATEBI-UHFFFAOYSA-N
XLogP3.58
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid (CID 11656039) is 2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(Cc1cscn1)CN1CCC2(CC1)OCCc1ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DAVSRAVKDATEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S.C2HF3O2/c23-19(24)16(11-17-13-26-14-21-17)12-22-8-6-20(7-9-22)18-4-2-1-3-15(18)5-10-25-20;3-2(4,5)1(6)7/h1-4,13-14,16H,5-12H2,(H,23,24);(H,6,7).
What are the key properties of 2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid?
2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 486.51 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(spiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-ylmethyl)-3-(1,3-thiazol-4-yl)propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11656039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).