[3-(trifluoromethyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

C19H20F3NO4 — CID 55324281

IUPAC[3-(trifluoromethyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCC(C(=O)OCc1cccc(C(F)(F)F)c1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C19H20F3NO4/c1-11(23-16(24)14-7-2-3-8-15(14)17(23)25)18(26)27-10-12-5-4-6-13(9-12)19(20,21)22/h4-6,9,11,14-15H,2-3,7-8,10H2,1H3
InChIKeyHCTCKHNZTWFCJA-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.31
Rot. Bonds4

About [3-(trifluoromethyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

[3-(trifluoromethyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (PubChem CID 55324281) has the molecular formula C19H20F3NO4 and a molecular weight of 383.37 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
PubChem CID55324281
Molecular FormulaC19H20F3NO4
Molecular Weight383.37 g/mol
Exact Mass383.13
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCC(C(=O)OCc1cccc(C(F)(F)F)c1)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C19H20F3NO4/c1-11(23-16(24)14-7-2-3-8-15(14)17(23)25)18(26)27-10-12-5-4-6-13(9-12)19(20,21)22/h4-6,9,11,14-15H,2-3,7-8,10H2,1H3
InChIKeyHCTCKHNZTWFCJA-UHFFFAOYSA-N
XLogP3.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55929454
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 26057691
(4-bromophenyl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324052
2-[[3-(trifluoromethyl)phenyl]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 176730709
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-methylsulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 55433580
(3-cyanophenyl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 24650143
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55323948
[3-(dimethylsulfamoyl)phenyl]methyl (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 51513192
(3-chlorophenyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 78777150
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324128
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55928074
1,3-benzoxazol-2-ylmethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55365853

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (CID 55324281) is [3-(trifluoromethyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is CC(C(=O)OCc1cccc(C(F)(F)F)c1)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The InChIKey is HCTCKHNZTWFCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO4/c1-11(23-16(24)14-7-2-3-8-15(14)17(23)25)18(26)27-10-12-5-4-6-13(9-12)19(20,21)22/h4-6,9,11,14-15H,2-3,7-8,10H2,1H3.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
[3-(trifluoromethyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate has a molecular weight of 383.37 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 55324281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).