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

C27H27F3N2O6 — CID 24982582

IUPACmethyl (3aR,4S,8aS,8bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-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(-c4ccccc4)cc3)N3CCC[C@@]3(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N2O4.C2HF3O2/c1-3-26-22(28)19-20(23(26)29)25(24(30)31-2)14-7-15-27(25)21(19)18-12-10-17(11-13-18)16-8-5-4-6-9-16;3-2(4,5)1(6)7/h4-6,8-13,19-21H,3,7,14-15H2,1-2H3;(H,6,7)/t19-,20-,21-,25+;/m1./s1
InChIKeyRTRLBAZJHRXCDX-BJWSJTOGSA-N
MW532.52 g/mol
LogP3.67
Rot. Bonds4

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

methyl (3aR,4S,8aS,8bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24982582) has the molecular formula C27H27F3N2O6 and a molecular weight of 532.52 g/mol. Its IUPAC name is methyl (3aR,4S,8aS,8bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (3aR,4S,8aS,8bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24982582
Molecular FormulaC27H27F3N2O6
Molecular Weight532.52 g/mol
Exact Mass532.18
IUPAC Namemethyl (3aR,4S,8aS,8bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-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(-c4ccccc4)cc3)N3CCC[C@@]3(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N2O4.C2HF3O2/c1-3-26-22(28)19-20(23(26)29)25(24(30)31-2)14-7-15-27(25)21(19)18-12-10-17(11-13-18)16-8-5-4-6-9-16;3-2(4,5)1(6)7/h4-6,8-13,19-21H,3,7,14-15H2,1-2H3;(H,6,7)/t19-,20-,21-,25+;/m1./s1
InChIKeyRTRLBAZJHRXCDX-BJWSJTOGSA-N
XLogP3.67
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.52
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,8aS,8bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-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 (3aR,4S,8aS,8bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (3aR,4S,8aS,8bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid (CID 24982582) is methyl (3aR,4S,8aS,8bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-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 (3aR,4S,8aS,8bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (3aR,4S,8aS,8bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-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(-c4ccccc4)cc3)N3CCC[C@@]3(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (3aR,4S,8aS,8bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is RTRLBAZJHRXCDX-BJWSJTOGSA-N. The full InChI is InChI=1S/C25H26N2O4.C2HF3O2/c1-3-26-22(28)19-20(23(26)29)25(24(30)31-2)14-7-15-27(25)21(19)18-12-10-17(11-13-18)16-8-5-4-6-9-16;3-2(4,5)1(6)7/h4-6,8-13,19-21H,3,7,14-15H2,1-2H3;(H,6,7)/t19-,20-,21-,25+;/m1./s1.
What are the key properties of methyl (3aR,4S,8aS,8bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
methyl (3aR,4S,8aS,8bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 532.52 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,8aS,8bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24982582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).