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

C28H27Cl2F3N2O7 — CID 24981388

IUPACmethyl (3aS,4S,8aS,8bR)-4-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26Cl2N2O5.C2HF3O2/c1-4-29-23(31)20-21(24(29)32)26(25(33)35-3)10-5-11-30(26)22(20)15-6-8-16(19(13-15)34-2)14-7-9-17(27)18(28)12-14;3-2(4,5)1(6)7/h6-9,12-13,20-22H,4-5,10-11H2,1-3H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1
InChIKeyNPHZUKXWISJRAG-FKHNWUCXSA-N
MW631.43 g/mol
LogP4.99
Rot. Bonds5

About methyl (3aS,4S,8aS,8bR)-4-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-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-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24981388) has the molecular formula C28H27Cl2F3N2O7 and a molecular weight of 631.43 g/mol. Its IUPAC name is methyl (3aS,4S,8aS,8bR)-4-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-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-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24981388
Molecular FormulaC28H27Cl2F3N2O7
Molecular Weight631.43 g/mol
Exact Mass630.11
IUPAC Namemethyl (3aS,4S,8aS,8bR)-4-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26Cl2N2O5.C2HF3O2/c1-4-29-23(31)20-21(24(29)32)26(25(33)35-3)10-5-11-30(26)22(20)15-6-8-16(19(13-15)34-2)14-7-9-17(27)18(28)12-14;3-2(4,5)1(6)7/h6-9,12-13,20-22H,4-5,10-11H2,1-3H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1
InChIKeyNPHZUKXWISJRAG-FKHNWUCXSA-N
XLogP4.99
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.43
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,8aS,8bR)-4-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-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-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-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-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid (CID 24981388) is methyl (3aS,4S,8aS,8bR)-4-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-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-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-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-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid is CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (3aS,4S,8aS,8bR)-4-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is NPHZUKXWISJRAG-FKHNWUCXSA-N. The full InChI is InChI=1S/C26H26Cl2N2O5.C2HF3O2/c1-4-29-23(31)20-21(24(29)32)26(25(33)35-3)10-5-11-30(26)22(20)15-6-8-16(19(13-15)34-2)14-7-9-17(27)18(28)12-14;3-2(4,5)1(6)7/h6-9,12-13,20-22H,4-5,10-11H2,1-3H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1.
What are the key properties of methyl (3aS,4S,8aS,8bR)-4-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-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-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-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 631.43 g/mol, XLogP of 4.99, 5 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)-4-[4-(3,4-dichlorophenyl)-3-methoxyphenyl]-2-ethyl-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 24981388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).