methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylthiophen-2-yl)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

C27H27F3N2O7S — CID 24982580

IUPACmethyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylthiophen-2-yl)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(-c3cc(C(C)=O)cs3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N2O5S.C2HF3O2/c1-14(28)17-12-18(33-13-17)15-6-8-16(9-7-15)21-19-20(23(30)26(2)22(19)29)25(24(31)32-3)10-4-5-11-27(21)25;3-2(4,5)1(6)7/h6-9,12-13,19-21H,4-5,10-11H2,1-3H3;(H,6,7)/t19-,20-,21+,25-;/m0./s1
InChIKeyQBUOETOHCCSLFY-MNRJGUIWSA-N
MW580.58 g/mol
LogP3.93
Rot. Bonds4

About methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylthiophen-2-yl)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-(4-acetylthiophen-2-yl)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 24982580) has the molecular formula C27H27F3N2O7S and a molecular weight of 580.58 g/mol. Its IUPAC name is methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylthiophen-2-yl)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-(4-acetylthiophen-2-yl)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 CID24982580
Molecular FormulaC27H27F3N2O7S
Molecular Weight580.58 g/mol
Exact Mass580.15
IUPAC Namemethyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylthiophen-2-yl)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(-c3cc(C(C)=O)cs3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N2O5S.C2HF3O2/c1-14(28)17-12-18(33-13-17)15-6-8-16(9-7-15)21-19-20(23(30)26(2)22(19)29)25(24(31)32-3)10-4-5-11-27(21)25;3-2(4,5)1(6)7/h6-9,12-13,19-21H,4-5,10-11H2,1-3H3;(H,6,7)/t19-,20-,21+,25-;/m0./s1
InChIKeyQBUOETOHCCSLFY-MNRJGUIWSA-N
XLogP3.93
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.58
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylthiophen-2-yl)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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Related Compounds

(2S,4S,5R)-2-Isobutyl-5-(2-thienyl)-1-(4-(trifluoromethyl)benzoyl)pyrrolidine-2,4-dicarboxylic acid
CID 5275422
methyl (1S,3R,3aS,6aR)-1-[4-(4-acetylthiophen-2-yl)phenyl]-3-benzyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892327
CID 24978912
CID 24978912
methyl (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanylphenyl)-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 24981394
CID 24981420
CID 24981420
methyl (3aR,4S,9aS,9bS)-2-ethyl-4-(4-ethylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
CID 24981432
methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanylphenyl)-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 24982210
methyl (3aR,4S,9aS,9bS)-4-[4-(4-acetylphenyl)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 24982685
methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylphenyl)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 24982693
methyl (3aS,4S,9aS,9bR)-2-ethyl-1,3-dioxo-4-(4-propylsulfanylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
CID 24982783
methyl (3aS,4S,9aS,9bR)-2-ethyl-4-(4-hexylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
CID 53312865
methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylthiophen-2-yl)-3-methoxyphenyl]-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 53312878

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylthiophen-2-yl)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-(4-acetylthiophen-2-yl)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 24982580) is methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylthiophen-2-yl)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-(4-acetylthiophen-2-yl)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-(4-acetylthiophen-2-yl)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(-c3cc(C(C)=O)cs3)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-(4-acetylthiophen-2-yl)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 QBUOETOHCCSLFY-MNRJGUIWSA-N. The full InChI is InChI=1S/C25H26N2O5S.C2HF3O2/c1-14(28)17-12-18(33-13-17)15-6-8-16(9-7-15)21-19-20(23(30)26(2)22(19)29)25(24(31)32-3)10-4-5-11-27(21)25;3-2(4,5)1(6)7/h6-9,12-13,19-21H,4-5,10-11H2,1-3H3;(H,6,7)/t19-,20-,21+,25-;/m0./s1.
What are the key properties of methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylthiophen-2-yl)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-(4-acetylthiophen-2-yl)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 580.58 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylthiophen-2-yl)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 24982580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).