methyl (3aR,4S,8aS,8bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid

C24H29F3N2O7S — CID 24981458

IUPACmethyl (3aR,4S,8aS,8bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCSc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCN23)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N2O5S.C2HF3O2/c1-5-11-30-15-8-7-13(12-14(15)28-3)18-16-17(20(26)23(2)19(16)25)22(21(27)29-4)9-6-10-24(18)22;3-2(4,5)1(6)7/h7-8,12,16-18H,5-6,9-11H2,1-4H3;(H,6,7)/t16-,17-,18-,22+;/m1./s1
InChIKeyYRBQFGPNAQOVHO-XFOTYNNFSA-N
MW546.56 g/mol
LogP3.12
Rot. Bonds6

About methyl (3aR,4S,8aS,8bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid

methyl (3aR,4S,8aS,8bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24981458) has the molecular formula C24H29F3N2O7S and a molecular weight of 546.56 g/mol. Its IUPAC name is methyl (3aR,4S,8aS,8bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (3aR,4S,8aS,8bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24981458
Molecular FormulaC24H29F3N2O7S
Molecular Weight546.56 g/mol
Exact Mass546.16
IUPAC Namemethyl (3aR,4S,8aS,8bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCCSc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCN23)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N2O5S.C2HF3O2/c1-5-11-30-15-8-7-13(12-14(15)28-3)18-16-17(20(26)23(2)19(16)25)22(21(27)29-4)9-6-10-24(18)22;3-2(4,5)1(6)7/h7-8,12,16-18H,5-6,9-11H2,1-4H3;(H,6,7)/t16-,17-,18-,22+;/m1./s1
InChIKeyYRBQFGPNAQOVHO-XFOTYNNFSA-N
XLogP3.12
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.56
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,8aS,8bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

CID 24892331
CID 24892331
CID 24892333
CID 24892333
CID 24892343
CID 24892343
CID 24892351
CID 24892351
CID 24892460
CID 24892460
CID 24892706
CID 24892706
CID 24981376
CID 24981376
CID 24981396
CID 24981396
CID 24981400
CID 24981400
CID 24981426
CID 24981426
CID 24981434
CID 24981434
CID 24981438
CID 24981438

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,8aS,8bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (3aR,4S,8aS,8bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid (CID 24981458) is methyl (3aR,4S,8aS,8bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (3aR,4S,8aS,8bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (3aR,4S,8aS,8bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid is CCCSc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCN23)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (3aR,4S,8aS,8bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is YRBQFGPNAQOVHO-XFOTYNNFSA-N. The full InChI is InChI=1S/C22H28N2O5S.C2HF3O2/c1-5-11-30-15-8-7-13(12-14(15)28-3)18-16-17(20(26)23(2)19(16)25)22(21(27)29-4)9-6-10-24(18)22;3-2(4,5)1(6)7/h7-8,12,16-18H,5-6,9-11H2,1-4H3;(H,6,7)/t16-,17-,18-,22+;/m1./s1.
What are the key properties of methyl (3aR,4S,8aS,8bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid?
methyl (3aR,4S,8aS,8bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 546.56 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,8aS,8bS)-4-(3-methoxy-4-propylsulfanylphenyl)-2-methyl-1,3-dioxo-3a,4,6,7,8,8b-hexahydropyrrolo[3,4-a]pyrrolizine-8a-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24981458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).