methyl 1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate

C22H19F4NO3 — CID 134459869

IUPACmethyl 1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate
SMILESCOC(=O)c1cccc2c1CC1(CCN(Cc3ccc(C(F)(F)F)c(F)c3)C1=O)C2
InChIInChI=1S/C22H19F4NO3/c1-30-19(28)15-4-2-3-14-10-21(11-16(14)15)7-8-27(20(21)29)12-13-5-6-17(18(23)9-13)22(24,25)26/h2-6,9H,7-8,10-12H2,1H3
InChIKeyFSCBVFKOLGFREK-UHFFFAOYSA-N
MW421.39 g/mol
LogP4.15
Rot. Bonds3

About methyl 1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate

methyl 1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate (PubChem CID 134459869) has the molecular formula C22H19F4NO3 and a molecular weight of 421.39 g/mol. Its IUPAC name is methyl 1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate.

Molecular Properties

Compound Namemethyl 1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate
PubChem CID134459869
Molecular FormulaC22H19F4NO3
Molecular Weight421.39 g/mol
Exact Mass421.13
IUPAC Namemethyl 1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate
SMILESCOC(=O)c1cccc2c1CC1(CCN(Cc3ccc(C(F)(F)F)c(F)c3)C1=O)C2
InChIInChI=1S/C22H19F4NO3/c1-30-19(28)15-4-2-3-14-10-21(11-16(14)15)7-8-27(20(21)29)12-13-5-6-17(18(23)9-13)22(24,25)26/h2-6,9H,7-8,10-12H2,1H3
InChIKeyFSCBVFKOLGFREK-UHFFFAOYSA-N
XLogP4.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.39
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate with MolForge

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Related Compounds

methyl 1'-[[4-chloro-3-propyl-5-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylate
CID 134459892
(7R)-1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylic acid
CID 122619625
2'-oxo-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid
CID 134459884
1'-[(4-methylphenyl)methyl]-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-1-carboxylic acid
CID 159318496
N-hydroxy-2'-oxo-1'-[[2-(1,2,2-trifluoroethoxy)phenyl]methyl]spiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxamide
CID 134492554
methyl 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoate
CID 106698789
methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate
CID 106698768
N-hydroxy-1'-[(3-methoxyphenyl)methyl]-2'-oxospiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide
CID 140747792
7-[3-fluoro-4-(trifluoromethyl)benzoyl]-2-(2-phenylethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 175640654
1'-benzyl-N-hydroxyspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxamide;methyl 1'-benzylspiro[1,3-dihydroindene-2,4'-piperidine]-4-carboxylate
CID 157115819
methyl 4-[(2,5-dioxopyrrolidin-1-yl)methyl]-2-fluorobenzoate
CID 113254616
(6R)-N-hydroxy-2'-oxo-1'-[[2-(trifluoromethyl)phenyl]methyl]spiro[7,8-dihydro-5H-naphthalene-6,3'-pyrrolidine]-2-carboxamide
CID 122616545

Frequently Asked Questions

What is the IUPAC name of methyl 1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate?
The IUPAC name of methyl 1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate (CID 134459869) is methyl 1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate.
What is the SMILES notation for methyl 1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate?
The canonical SMILES for methyl 1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate is COC(=O)c1cccc2c1CC1(CCN(Cc3ccc(C(F)(F)F)c(F)c3)C1=O)C2.
What is the InChIKey of methyl 1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate?
The InChIKey is FSCBVFKOLGFREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4NO3/c1-30-19(28)15-4-2-3-14-10-21(11-16(14)15)7-8-27(20(21)29)12-13-5-6-17(18(23)9-13)22(24,25)26/h2-6,9H,7-8,10-12H2,1H3.
What are the key properties of methyl 1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate?
methyl 1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate has a molecular weight of 421.39 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1'-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-4-carboxylate is sourced from PubChem (CID 134459869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).