methyl (3aS,4S,9aS,9bR)-4-(3-methoxy-4-phenylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid

C28H29F3N2O7 — CID 53312835

IUPACmethyl (3aS,4S,9aS,9bR)-4-(3-methoxy-4-phenylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccccc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N2O5.C2HF3O2/c1-27-23(29)20-21(24(27)30)26(25(31)33-3)13-7-8-14-28(26)22(20)17-11-12-18(19(15-17)32-2)16-9-5-4-6-10-16;3-2(4,5)1(6)7/h4-6,9-12,15,20-22H,7-8,13-14H2,1-3H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1
InChIKeyRPMUDEOGQMZUAZ-FKHNWUCXSA-N
MW562.54 g/mol
LogP3.68
Rot. Bonds4

About methyl (3aS,4S,9aS,9bR)-4-(3-methoxy-4-phenylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid

methyl (3aS,4S,9aS,9bR)-4-(3-methoxy-4-phenylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 53312835) has the molecular formula C28H29F3N2O7 and a molecular weight of 562.54 g/mol. Its IUPAC name is methyl (3aS,4S,9aS,9bR)-4-(3-methoxy-4-phenylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (3aS,4S,9aS,9bR)-4-(3-methoxy-4-phenylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID53312835
Molecular FormulaC28H29F3N2O7
Molecular Weight562.54 g/mol
Exact Mass562.19
IUPAC Namemethyl (3aS,4S,9aS,9bR)-4-(3-methoxy-4-phenylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccccc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N2O5.C2HF3O2/c1-27-23(29)20-21(24(27)30)26(25(31)33-3)13-7-8-14-28(26)22(20)17-11-12-18(19(15-17)32-2)16-9-5-4-6-10-16;3-2(4,5)1(6)7/h4-6,9-12,15,20-22H,7-8,13-14H2,1-3H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1
InChIKeyRPMUDEOGQMZUAZ-FKHNWUCXSA-N
XLogP3.68
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.54
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,9aS,9bR)-4-(3-methoxy-4-phenylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,9aS,9bR)-4-(3-methoxy-4-phenylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (3aS,4S,9aS,9bR)-4-(3-methoxy-4-phenylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid (CID 53312835) is methyl (3aS,4S,9aS,9bR)-4-(3-methoxy-4-phenylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (3aS,4S,9aS,9bR)-4-(3-methoxy-4-phenylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (3aS,4S,9aS,9bR)-4-(3-methoxy-4-phenylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccccc3)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,9aS,9bR)-4-(3-methoxy-4-phenylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is RPMUDEOGQMZUAZ-FKHNWUCXSA-N. The full InChI is InChI=1S/C26H28N2O5.C2HF3O2/c1-27-23(29)20-21(24(27)30)26(25(31)33-3)13-7-8-14-28(26)22(20)17-11-12-18(19(15-17)32-2)16-9-5-4-6-10-16;3-2(4,5)1(6)7/h4-6,9-12,15,20-22H,7-8,13-14H2,1-3H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1.
What are the key properties of methyl (3aS,4S,9aS,9bR)-4-(3-methoxy-4-phenylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid?
methyl (3aS,4S,9aS,9bR)-4-(3-methoxy-4-phenylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 562.54 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,9aS,9bR)-4-(3-methoxy-4-phenylphenyl)-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53312835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).