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

C26H33F3N2O7S — CID 24981414

IUPACmethyl (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
SMILESCCC(C)Sc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32N2O5S.C2HF3O2/c1-6-14(2)32-17-10-9-15(13-16(17)30-4)20-18-19(22(28)25(3)21(18)27)24(23(29)31-5)11-7-8-12-26(20)24;3-2(4,5)1(6)7/h9-10,13-14,18-20H,6-8,11-12H2,1-5H3;(H,6,7)/t14?,18-,19-,20-,24+;/m1./s1
InChIKeyJZJHZJWHZGTAJB-IMNQGCBZSA-N
MW574.62 g/mol
LogP3.90
Rot. Bonds6

About 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

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 (PubChem CID 24981414) has the molecular formula C26H33F3N2O7S and a molecular weight of 574.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID24981414
Molecular FormulaC26H33F3N2O7S
Molecular Weight574.62 g/mol
Exact Mass574.20
IUPAC Namemethyl (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
SMILESCCC(C)Sc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H32N2O5S.C2HF3O2/c1-6-14(2)32-17-10-9-15(13-16(17)30-4)20-18-19(22(28)25(3)21(18)27)24(23(29)31-5)11-7-8-12-26(20)24;3-2(4,5)1(6)7/h9-10,13-14,18-20H,6-8,11-12H2,1-5H3;(H,6,7)/t14?,18-,19-,20-,24+;/m1./s1
InChIKeyJZJHZJWHZGTAJB-IMNQGCBZSA-N
XLogP3.90
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.62
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)Sc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is JZJHZJWHZGTAJB-IMNQGCBZSA-N. The full InChI is InChI=1S/C24H32N2O5S.C2HF3O2/c1-6-14(2)32-17-10-9-15(13-16(17)30-4)20-18-19(22(28)25(3)21(18)27)24(23(29)31-5)11-7-8-12-26(20)24;3-2(4,5)1(6)7/h9-10,13-14,18-20H,6-8,11-12H2,1-5H3;(H,6,7)/t14?,18-,19-,20-,24+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 574.62 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24981414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).