methyl (3aS,4S,9aS,9bR)-4-[4-(3,4-dichlorophenyl)phenyl]-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

C27H25Cl2F3N2O6 — CID 53312877

IUPACmethyl (3aS,4S,9aS,9bR)-4-[4-(3,4-dichlorophenyl)phenyl]-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(-c3ccc(Cl)c(Cl)c3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24Cl2N2O4.C2HF3O2/c1-28-22(30)19-20(23(28)31)25(24(32)33-2)11-3-4-12-29(25)21(19)15-7-5-14(6-8-15)16-9-10-17(26)18(27)13-16;3-2(4,5)1(6)7/h5-10,13,19-21H,3-4,11-12H2,1-2H3;(H,6,7)/t19-,20-,21+,25-;/m0./s1
InChIKeyODOGITCCXPRPNQ-MNRJGUIWSA-N
MW601.41 g/mol
LogP4.98
Rot. Bonds3

About methyl (3aS,4S,9aS,9bR)-4-[4-(3,4-dichlorophenyl)phenyl]-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-[4-(3,4-dichlorophenyl)phenyl]-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 53312877) has the molecular formula C27H25Cl2F3N2O6 and a molecular weight of 601.41 g/mol. Its IUPAC name is methyl (3aS,4S,9aS,9bR)-4-[4-(3,4-dichlorophenyl)phenyl]-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-[4-(3,4-dichlorophenyl)phenyl]-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 CID53312877
Molecular FormulaC27H25Cl2F3N2O6
Molecular Weight601.41 g/mol
Exact Mass600.10
IUPAC Namemethyl (3aS,4S,9aS,9bR)-4-[4-(3,4-dichlorophenyl)phenyl]-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(-c3ccc(Cl)c(Cl)c3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24Cl2N2O4.C2HF3O2/c1-28-22(30)19-20(23(28)31)25(24(32)33-2)11-3-4-12-29(25)21(19)15-7-5-14(6-8-15)16-9-10-17(26)18(27)13-16;3-2(4,5)1(6)7/h5-10,13,19-21H,3-4,11-12H2,1-2H3;(H,6,7)/t19-,20-,21+,25-;/m0./s1
InChIKeyODOGITCCXPRPNQ-MNRJGUIWSA-N
XLogP4.98
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.41
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,9aS,9bR)-4-[4-(3,4-dichlorophenyl)phenyl]-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-[4-(3,4-dichlorophenyl)phenyl]-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-[4-(3,4-dichlorophenyl)phenyl]-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 53312877) is methyl (3aS,4S,9aS,9bR)-4-[4-(3,4-dichlorophenyl)phenyl]-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-[4-(3,4-dichlorophenyl)phenyl]-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-[4-(3,4-dichlorophenyl)phenyl]-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(-c3ccc(Cl)c(Cl)c3)cc1)[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-[4-(3,4-dichlorophenyl)phenyl]-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 ODOGITCCXPRPNQ-MNRJGUIWSA-N. The full InChI is InChI=1S/C25H24Cl2N2O4.C2HF3O2/c1-28-22(30)19-20(23(28)31)25(24(32)33-2)11-3-4-12-29(25)21(19)15-7-5-14(6-8-15)16-9-10-17(26)18(27)13-16;3-2(4,5)1(6)7/h5-10,13,19-21H,3-4,11-12H2,1-2H3;(H,6,7)/t19-,20-,21+,25-;/m0./s1.
What are the key properties of methyl (3aS,4S,9aS,9bR)-4-[4-(3,4-dichlorophenyl)phenyl]-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-[4-(3,4-dichlorophenyl)phenyl]-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 601.41 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,9aS,9bR)-4-[4-(3,4-dichlorophenyl)phenyl]-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 53312877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).