2-(5-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid

C18H22F3NO4 — CID 118743503

IUPAC2-(5-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(c1)C1(CC2)CCN(CC(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21NO2.C2HF3O2/c1-12-2-3-13-4-5-16(14(13)10-12)6-8-17(9-7-16)11-15(18)19;3-2(4,5)1(6)7/h2-3,10H,4-9,11H2,1H3,(H,18,19);(H,6,7)
InChIKeyKNAPCRQCHLDZBS-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.99
Rot. Bonds2

About 2-(5-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid

2-(5-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 118743503) has the molecular formula C18H22F3NO4 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2-(5-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(5-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid
PubChem CID118743503
Molecular FormulaC18H22F3NO4
Molecular Weight373.37 g/mol
Exact Mass373.15
IUPAC Name2-(5-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid
SMILESCc1ccc2c(c1)C1(CC2)CCN(CC(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21NO2.C2HF3O2/c1-12-2-3-13-4-5-16(14(13)10-12)6-8-17(9-7-16)11-15(18)19;3-2(4,5)1(6)7/h2-3,10H,4-9,11H2,1H3,(H,18,19);(H,6,7)
InChIKeyKNAPCRQCHLDZBS-UHFFFAOYSA-N
XLogP2.99
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(5-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylacetic acid
CID 68895680
2-[4-[2-[2-(Trifluoromethyl)phenyl]ethyl]piperidin-1-yl]acetic acid
CID 75371976
2-(6-Methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanol
CID 97415505
2-(5-Methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)acetic acid
CID 97504298
2-(Dimethylamino)-1-(6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)ethanone;2,2,2-trifluoroacetic acid
CID 118743492
2-[1-(Dimethylamino)-6-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 118745800
2-[3-[5-Fluoro-1-(4-fluorophenyl)-2,3-dihydroinden-1-yl]propyl-methylamino]acetic acid
CID 11588520
2-[2-Methyl-4-[[2-phenyl-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
CID 68773919
2-[4-[[2-Phenyl-4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]acetic acid
CID 142785198
2-[4-[2-Methyl-5-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid
CID 155062193
2-[3,3-Difluoro-4-(3-methylphenyl)piperidin-1-yl]acetic acid
CID 166169219
2-[2-[2-Methyl-4-(trifluoromethyl)phenyl]piperidin-1-yl]acetic acid
CID 174644966

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(5-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid (CID 118743503) is 2-(5-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(5-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(5-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid is Cc1ccc2c(c1)C1(CC2)CCN(CC(=O)O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(5-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KNAPCRQCHLDZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2.C2HF3O2/c1-12-2-3-13-4-5-16(14(13)10-12)6-8-17(9-7-16)11-15(18)19;3-2(4,5)1(6)7/h2-3,10H,4-9,11H2,1H3,(H,18,19);(H,6,7).
What are the key properties of 2-(5-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid?
2-(5-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 373.37 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).