methyl (3aS,4S,8aS,8bR)-4-(4-cyclohexylsulfanyl-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

C28H35F3N2O7S — CID 24981438

IUPACmethyl (3aS,4S,8aS,8bR)-4-(4-cyclohexylsulfanyl-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
SMILESCCN1C(=O)[C@@H]2[C@@H](c3ccc(SC4CCCCC4)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N2O5S.C2HF3O2/c1-4-27-23(29)20-21(24(27)30)26(25(31)33-3)13-8-14-28(26)22(20)16-11-12-19(18(15-16)32-2)34-17-9-6-5-7-10-17;3-2(4,5)1(6)7/h11-12,15,17,20-22H,4-10,13-14H2,1-3H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1
InChIKeyZDQVWPPHMQWLHQ-FKHNWUCXSA-N
MW600.66 g/mol
LogP4.44
Rot. Bonds6

About methyl (3aS,4S,8aS,8bR)-4-(4-cyclohexylsulfanyl-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

methyl (3aS,4S,8aS,8bR)-4-(4-cyclohexylsulfanyl-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 (PubChem CID 24981438) has the molecular formula C28H35F3N2O7S and a molecular weight of 600.66 g/mol. Its IUPAC name is methyl (3aS,4S,8aS,8bR)-4-(4-cyclohexylsulfanyl-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.

Molecular Properties

Compound Namemethyl (3aS,4S,8aS,8bR)-4-(4-cyclohexylsulfanyl-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
PubChem CID24981438
Molecular FormulaC28H35F3N2O7S
Molecular Weight600.66 g/mol
Exact Mass600.21
IUPAC Namemethyl (3aS,4S,8aS,8bR)-4-(4-cyclohexylsulfanyl-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
SMILESCCN1C(=O)[C@@H]2[C@@H](c3ccc(SC4CCCCC4)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H34N2O5S.C2HF3O2/c1-4-27-23(29)20-21(24(27)30)26(25(31)33-3)13-8-14-28(26)22(20)16-11-12-19(18(15-16)32-2)34-17-9-6-5-7-10-17;3-2(4,5)1(6)7/h11-12,15,17,20-22H,4-10,13-14H2,1-3H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1
InChIKeyZDQVWPPHMQWLHQ-FKHNWUCXSA-N
XLogP4.44
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.66
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3aS,4S,8aS,8bR)-4-(4-cyclohexylsulfanyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4S,8aS,8bR)-4-(4-cyclohexylsulfanyl-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?
The IUPAC name of methyl (3aS,4S,8aS,8bR)-4-(4-cyclohexylsulfanyl-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 24981438) is methyl (3aS,4S,8aS,8bR)-4-(4-cyclohexylsulfanyl-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.
What is the SMILES notation for methyl (3aS,4S,8aS,8bR)-4-(4-cyclohexylsulfanyl-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?
The canonical SMILES for methyl (3aS,4S,8aS,8bR)-4-(4-cyclohexylsulfanyl-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 is CCN1C(=O)[C@@H]2[C@@H](c3ccc(SC4CCCCC4)c(OC)c3)N3CCC[C@@]3(C(=O)OC)[C@@H]2C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (3aS,4S,8aS,8bR)-4-(4-cyclohexylsulfanyl-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?
The InChIKey is ZDQVWPPHMQWLHQ-FKHNWUCXSA-N. The full InChI is InChI=1S/C26H34N2O5S.C2HF3O2/c1-4-27-23(29)20-21(24(27)30)26(25(31)33-3)13-8-14-28(26)22(20)16-11-12-19(18(15-16)32-2)34-17-9-6-5-7-10-17;3-2(4,5)1(6)7/h11-12,15,17,20-22H,4-10,13-14H2,1-3H3;(H,6,7)/t20-,21-,22+,26-;/m0./s1.
What are the key properties of methyl (3aS,4S,8aS,8bR)-4-(4-cyclohexylsulfanyl-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?
methyl (3aS,4S,8aS,8bR)-4-(4-cyclohexylsulfanyl-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 has a molecular weight of 600.66 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4S,8aS,8bR)-4-(4-cyclohexylsulfanyl-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 is sourced from PubChem (CID 24981438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).