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

C29H31F3N2O8S — CID 53312878

IUPACmethyl (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
SMILESCCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4cc(C(C)=O)cs4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N2O6S.C2HF3O2/c1-5-28-24(31)21-22(25(28)32)27(26(33)35-4)10-6-7-11-29(27)23(21)16-8-9-18(19(12-16)34-3)20-13-17(14-36-20)15(2)30;3-2(4,5)1(6)7/h8-9,12-14,21-23H,5-7,10-11H2,1-4H3;(H,6,7)/t21-,22-,23+,27-;/m0./s1
InChIKeyNVZFOILAUZCVOD-WZKZSYECSA-N
MW624.63 g/mol
LogP4.33
Rot. Bonds6

About 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

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 (PubChem CID 53312878) has the molecular formula C29H31F3N2O8S and a molecular weight of 624.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID53312878
Molecular FormulaC29H31F3N2O8S
Molecular Weight624.63 g/mol
Exact Mass624.18
IUPAC Namemethyl (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
SMILESCCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4cc(C(C)=O)cs4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N2O6S.C2HF3O2/c1-5-28-24(31)21-22(25(28)32)27(26(33)35-4)10-6-7-11-29(27)23(21)16-8-9-18(19(12-16)34-3)20-13-17(14-36-20)15(2)30;3-2(4,5)1(6)7/h8-9,12-14,21-23H,5-7,10-11H2,1-4H3;(H,6,7)/t21-,22-,23+,27-;/m0./s1
InChIKeyNVZFOILAUZCVOD-WZKZSYECSA-N
XLogP4.33
TPSA130.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.63
LogP ≤ 54.33
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-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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Related Compounds

CID 24981420
CID 24981420
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)-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-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 (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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4cc(C(C)=O)cs4)c(OC)c3)N3CCCC[C@@]3(C(=O)OC)[C@@H]2C1=O.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-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 NVZFOILAUZCVOD-WZKZSYECSA-N. The full InChI is InChI=1S/C27H30N2O6S.C2HF3O2/c1-5-28-24(31)21-22(25(28)32)27(26(33)35-4)10-6-7-11-29(27)23(21)16-8-9-18(19(12-16)34-3)20-13-17(14-36-20)15(2)30;3-2(4,5)1(6)7/h8-9,12-14,21-23H,5-7,10-11H2,1-4H3;(H,6,7)/t21-,22-,23+,27-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 624.63 g/mol, XLogP of 4.33, 6 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-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 53312878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).