ethyl (3aS,4S,5S,7aR)-5-methyl-2-[3-(trifluoromethyl)benzoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

C20H22F3NO3 — CID 154567833

IUPACethyl (3aS,4S,5S,7aR)-5-methyl-2-[3-(trifluoromethyl)benzoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(C(=O)c3cccc(C(F)(F)F)c3)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C20H22F3NO3/c1-3-27-19(26)17-12(2)7-8-14-10-24(11-16(14)17)18(25)13-5-4-6-15(9-13)20(21,22)23/h4-9,12,14,16-17H,3,10-11H2,1-2H3/t12-,14-,16-,17-/m0/s1
InChIKeyFQCYMMJMKFCRND-CSFVBSKPSA-N
MW381.39 g/mol
LogP3.78
Rot. Bonds3

About ethyl (3aS,4S,5S,7aR)-5-methyl-2-[3-(trifluoromethyl)benzoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate

ethyl (3aS,4S,5S,7aR)-5-methyl-2-[3-(trifluoromethyl)benzoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (PubChem CID 154567833) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is ethyl (3aS,4S,5S,7aR)-5-methyl-2-[3-(trifluoromethyl)benzoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4S,5S,7aR)-5-methyl-2-[3-(trifluoromethyl)benzoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
PubChem CID154567833
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Nameethyl (3aS,4S,5S,7aR)-5-methyl-2-[3-(trifluoromethyl)benzoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2CN(C(=O)c3cccc(C(F)(F)F)c3)C[C@@H]2C=C[C@@H]1C
InChIInChI=1S/C20H22F3NO3/c1-3-27-19(26)17-12(2)7-8-14-10-24(11-16(14)17)18(25)13-5-4-6-15(9-13)20(21,22)23/h4-9,12,14,16-17H,3,10-11H2,1-2H3/t12-,14-,16-,17-/m0/s1
InChIKeyFQCYMMJMKFCRND-CSFVBSKPSA-N
XLogP3.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aS,4S,5S,7aR)-2-(5-chloropyridine-2-carbonyl)-5-methyl-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154565392
ethyl (3aS,4S,5S,7aR)-5-methyl-2-[3-(tetrazol-1-yl)-1H-pyrazole-5-carbonyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 155508784
ethyl (3aS,4S,5S,7aR)-5-methyl-2-(2-phenyl-1,3-thiazole-4-carbonyl)-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate
CID 154566314
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ethyl 2-phenyl-3-[3-(trifluoromethyl)benzoyl]-1,3-thiazolidine-4-carboxylate
CID 42728521
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4S,5S,7aR)-5-methyl-2-[3-(trifluoromethyl)benzoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The IUPAC name of ethyl (3aS,4S,5S,7aR)-5-methyl-2-[3-(trifluoromethyl)benzoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate (CID 154567833) is ethyl (3aS,4S,5S,7aR)-5-methyl-2-[3-(trifluoromethyl)benzoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4S,5S,7aR)-5-methyl-2-[3-(trifluoromethyl)benzoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The canonical SMILES for ethyl (3aS,4S,5S,7aR)-5-methyl-2-[3-(trifluoromethyl)benzoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is CCOC(=O)[C@@H]1[C@H]2CN(C(=O)c3cccc(C(F)(F)F)c3)C[C@@H]2C=C[C@@H]1C.
What is the InChIKey of ethyl (3aS,4S,5S,7aR)-5-methyl-2-[3-(trifluoromethyl)benzoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
The InChIKey is FQCYMMJMKFCRND-CSFVBSKPSA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-3-27-19(26)17-12(2)7-8-14-10-24(11-16(14)17)18(25)13-5-4-6-15(9-13)20(21,22)23/h4-9,12,14,16-17H,3,10-11H2,1-2H3/t12-,14-,16-,17-/m0/s1.
What are the key properties of ethyl (3aS,4S,5S,7aR)-5-methyl-2-[3-(trifluoromethyl)benzoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate?
ethyl (3aS,4S,5S,7aR)-5-methyl-2-[3-(trifluoromethyl)benzoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate has a molecular weight of 381.39 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4S,5S,7aR)-5-methyl-2-[3-(trifluoromethyl)benzoyl]-1,3,3a,4,5,7a-hexahydroisoindole-4-carboxylate is sourced from PubChem (CID 154567833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).