methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid

C28H27F3N2O9 — CID 24982216

IUPACmethyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc4c(c3)OCO4)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26N2O7.C2HF3O2/c1-27-23(29)20-21(24(27)30)26(25(31)33-3)9-4-10-28(26)22(20)15-5-7-16(18(12-15)32-2)14-6-8-17-19(11-14)35-13-34-17;3-2(4,5)1(6)7/h5-8,11-12,20-22H,4,9-10,13H2,1-3H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1
InChIKeyKCWQKFKPLHOPPG-FKHNWUCXSA-N
MW592.52 g/mol
LogP3.02
Rot. Bonds4

About methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-methyl-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)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24982216) has the molecular formula C28H27F3N2O9 and a molecular weight of 592.52 g/mol. Its IUPAC name is methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-methyl-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)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24982216
Molecular FormulaC28H27F3N2O9
Molecular Weight592.52 g/mol
Exact Mass592.17
IUPAC Namemethyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc4c(c3)OCO4)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26N2O7.C2HF3O2/c1-27-23(29)20-21(24(27)30)26(25(31)33-3)9-4-10-28(26)22(20)15-5-7-16(18(12-15)32-2)14-6-8-17-19(11-14)35-13-34-17;3-2(4,5)1(6)7/h5-8,11-12,20-22H,4,9-10,13H2,1-3H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1
InChIKeyKCWQKFKPLHOPPG-FKHNWUCXSA-N
XLogP3.02
TPSA131.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-methyl-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)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-methyl-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)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid (CID 24982216) is methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-methyl-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)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-methyl-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)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc4c(c3)OCO4)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is KCWQKFKPLHOPPG-FKHNWUCXSA-N. The full InChI is InChI=1S/C26H26N2O7.C2HF3O2/c1-27-23(29)20-21(24(27)30)26(25(31)33-3)9-4-10-28(26)22(20)15-5-7-16(18(12-15)32-2)14-6-8-17-19(11-14)35-13-34-17;3-2(4,5)1(6)7/h5-8,11-12,20-22H,4,9-10,13H2,1-3H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1.
What are the key properties of methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-methyl-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)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-methyl-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 592.52 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,8aS,8bR)-4-[4-(1,3-benzodioxol-5-yl)-3-methoxyphenyl]-2-methyl-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 24982216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).