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

C28H29F3N2O8S — CID 24981420

IUPACmethyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylthiophen-2-yl)-3-methoxyphenyl]-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)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N2O6S.C2HF3O2/c1-14(29)16-12-19(35-13-16)17-8-7-15(11-18(17)33-3)22-20-21(24(31)27(2)23(20)30)26(25(32)34-4)9-5-6-10-28(22)26;3-2(4,5)1(6)7/h7-8,11-13,20-22H,5-6,9-10H2,1-4H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1
InChIKeyCCSKANBFZNAEFK-FKHNWUCXSA-N
MW610.61 g/mol
LogP3.94
Rot. Bonds5

About methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylthiophen-2-yl)-3-methoxyphenyl]-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)-3-methoxyphenyl]-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 24981420) has the molecular formula C28H29F3N2O8S and a molecular weight of 610.61 g/mol. Its IUPAC name is methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylthiophen-2-yl)-3-methoxyphenyl]-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)-3-methoxyphenyl]-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 CID24981420
Molecular FormulaC28H29F3N2O8S
Molecular Weight610.61 g/mol
Exact Mass610.16
IUPAC Namemethyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylthiophen-2-yl)-3-methoxyphenyl]-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)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N2O6S.C2HF3O2/c1-14(29)16-12-19(35-13-16)17-8-7-15(11-18(17)33-3)22-20-21(24(31)27(2)23(20)30)26(25(32)34-4)9-5-6-10-28(22)26;3-2(4,5)1(6)7/h7-8,11-13,20-22H,5-6,9-10H2,1-4H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1
InChIKeyCCSKANBFZNAEFK-FKHNWUCXSA-N
XLogP3.94
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.61
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanyl-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 24981434
methyl (3aR,4S,9aS,9bS)-4-(3-methoxy-4-propylsulfanylphenyl)-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 24981468
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
methyl (3aS,4S,9aS,9bR)-4-(4-cyclohexylsulfanyl-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 53312872
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
methyl (3aS,4S,9aS,9bR)-2-ethyl-4-(3-methoxy-4-propylsulfanylphenyl)-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate;2,2,2-trifluoroacetic acid
CID 24978670
methyl (3aR,4S,9aS,9bS)-4-(4-cyclohexylsulfanyl-3-methoxyphenyl)-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 24981358
methyl (3aR,4S,9aS,9bS)-4-[4-(4-acetylthiophen-2-yl)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 24981370
methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-3-methoxyphenyl]-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 24981384
methyl (3aS,4S,8aS,8bR)-4-[4-(4-acetylphenyl)-3-methoxyphenyl]-2-ethyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
CID 24981408
methyl (3aR,4S,9aS,9bS)-4-(4-butan-2-ylsulfanyl-3-methoxyphenyl)-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 24981414
methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylphenyl)-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 24981418

Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylthiophen-2-yl)-3-methoxyphenyl]-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)-3-methoxyphenyl]-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 24981420) is methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylthiophen-2-yl)-3-methoxyphenyl]-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)-3-methoxyphenyl]-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)-3-methoxyphenyl]-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)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-[4-(4-acetylthiophen-2-yl)-3-methoxyphenyl]-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 CCSKANBFZNAEFK-FKHNWUCXSA-N. The full InChI is InChI=1S/C26H28N2O6S.C2HF3O2/c1-14(29)16-12-19(35-13-16)17-8-7-15(11-18(17)33-3)22-20-21(24(31)27(2)23(20)30)26(25(32)34-4)9-5-6-10-28(22)26;3-2(4,5)1(6)7/h7-8,11-13,20-22H,5-6,9-10H2,1-4H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1.
What are the key properties of methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylthiophen-2-yl)-3-methoxyphenyl]-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)-3-methoxyphenyl]-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 610.61 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,9aS,9bR)-4-[4-(4-acetylthiophen-2-yl)-3-methoxyphenyl]-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 24981420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).