methyl (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid

C28H27Cl2F3N2O6 — CID 24982679

IUPACmethyl (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26Cl2N2O4.C2HF3O2/c1-3-29-23(31)20-21(24(29)32)26(25(33)34-2)12-4-5-13-30(26)22(20)16-8-6-15(7-9-16)17-10-11-18(27)19(28)14-17;3-2(4,5)1(6)7/h6-11,14,20-22H,3-5,12-13H2,1-2H3;(H,6,7)/t20-,21-,22-,26+;/m1./s1
InChIKeyQQUHISWMGSKZID-CPNWZACFSA-N
MW615.43 g/mol
LogP5.37
Rot. Bonds4

About methyl (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid

methyl (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)phenyl]-2-ethyl-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 24982679) has the molecular formula C28H27Cl2F3N2O6 and a molecular weight of 615.43 g/mol. Its IUPAC name is methyl (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)phenyl]-2-ethyl-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 (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24982679
Molecular FormulaC28H27Cl2F3N2O6
Molecular Weight615.43 g/mol
Exact Mass614.12
IUPAC Namemethyl (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26Cl2N2O4.C2HF3O2/c1-3-29-23(31)20-21(24(29)32)26(25(33)34-2)12-4-5-13-30(26)22(20)16-8-6-15(7-9-16)17-10-11-18(27)19(28)14-17;3-2(4,5)1(6)7/h6-11,14,20-22H,3-5,12-13H2,1-2H3;(H,6,7)/t20-,21-,22-,26+;/m1./s1
InChIKeyQQUHISWMGSKZID-CPNWZACFSA-N
XLogP5.37
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.43
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)phenyl]-2-ethyl-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 (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)phenyl]-2-ethyl-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 (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid (CID 24982679) is methyl (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)phenyl]-2-ethyl-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 (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)phenyl]-2-ethyl-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 (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid is CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccc(Cl)c(Cl)c4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)phenyl]-2-ethyl-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 QQUHISWMGSKZID-CPNWZACFSA-N. The full InChI is InChI=1S/C26H26Cl2N2O4.C2HF3O2/c1-3-29-23(31)20-21(24(29)32)26(25(33)34-2)12-4-5-13-30(26)22(20)16-8-6-15(7-9-16)17-10-11-18(27)19(28)14-17;3-2(4,5)1(6)7/h6-11,14,20-22H,3-5,12-13H2,1-2H3;(H,6,7)/t20-,21-,22-,26+;/m1./s1.
What are the key properties of methyl (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)phenyl]-2-ethyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid?
methyl (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)phenyl]-2-ethyl-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 615.43 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,9aS,9bS)-4-[4-(3,4-dichlorophenyl)phenyl]-2-ethyl-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 24982679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).