methyl (3aS,4S,8aS,8bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid

C27H35F3N2O6S — CID 24981376

IUPACmethyl (3aS,4S,8aS,8bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCN23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H34N2O4S.C2HF3O2/c1-4-6-7-8-16-32-18-12-10-17(11-13-18)21-19-20(23(29)26(5-2)22(19)28)25(24(30)31-3)14-9-15-27(21)25;3-2(4,5)1(6)7/h10-13,19-21H,4-9,14-16H2,1-3H3;(H,6,7)/t19-,20-,21+,25-;/m0./s1
InChIKeyMZWFHFXQBJGHJW-MNRJGUIWSA-N
MW572.65 g/mol
LogP4.68
Rot. Bonds9

About methyl (3aS,4S,8aS,8bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid

methyl (3aS,4S,8aS,8bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24981376) has the molecular formula C27H35F3N2O6S and a molecular weight of 572.65 g/mol. Its IUPAC name is methyl (3aS,4S,8aS,8bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (3aS,4S,8aS,8bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24981376
Molecular FormulaC27H35F3N2O6S
Molecular Weight572.65 g/mol
Exact Mass572.22
IUPAC Namemethyl (3aS,4S,8aS,8bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCCCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCN23)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H34N2O4S.C2HF3O2/c1-4-6-7-8-16-32-18-12-10-17(11-13-18)21-19-20(23(29)26(5-2)22(19)28)25(24(30)31-3)14-9-15-27(21)25;3-2(4,5)1(6)7/h10-13,19-21H,4-9,14-16H2,1-3H3;(H,6,7)/t19-,20-,21+,25-;/m0./s1
InChIKeyMZWFHFXQBJGHJW-MNRJGUIWSA-N
XLogP4.68
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.65
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,8aS,8bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,8aS,8bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (3aS,4S,8aS,8bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid (CID 24981376) is methyl (3aS,4S,8aS,8bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (3aS,4S,8aS,8bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (3aS,4S,8aS,8bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid is CCCCCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCN23)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (3aS,4S,8aS,8bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is MZWFHFXQBJGHJW-MNRJGUIWSA-N. The full InChI is InChI=1S/C25H34N2O4S.C2HF3O2/c1-4-6-7-8-16-32-18-12-10-17(11-13-18)21-19-20(23(29)26(5-2)22(19)28)25(24(30)31-3)14-9-15-27(21)25;3-2(4,5)1(6)7/h10-13,19-21H,4-9,14-16H2,1-3H3;(H,6,7)/t19-,20-,21+,25-;/m0./s1.
What are the key properties of methyl (3aS,4S,8aS,8bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
methyl (3aS,4S,8aS,8bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 572.65 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,8aS,8bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24981376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).