methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

C25H31F3N2O7S — CID 24892351

IUPACmethyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@]1(C)N[C@H](c2ccc(SC3CCCCC3)c(OC)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N2O5S.C2HF3O2/c1-23(22(28)30-4)18-17(20(26)25(2)21(18)27)19(24-23)13-10-11-16(15(12-13)29-3)31-14-8-6-5-7-9-14;3-2(4,5)1(6)7/h10-12,14,17-19,24H,5-9H2,1-4H3;(H,6,7)/t17-,18-,19-,23-;/m1./s1
InChIKeyVGQRZWRNDQTDLP-PLRMZIDKSA-N
MW560.59 g/mol
LogP3.56
Rot. Bonds5

About methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid

methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24892351) has the molecular formula C25H31F3N2O7S and a molecular weight of 560.59 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892351
Molecular FormulaC25H31F3N2O7S
Molecular Weight560.59 g/mol
Exact Mass560.18
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@]1(C)N[C@H](c2ccc(SC3CCCCC3)c(OC)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C23H30N2O5S.C2HF3O2/c1-23(22(28)30-4)18-17(20(26)25(2)21(18)27)19(24-23)13-10-11-16(15(12-13)29-3)31-14-8-6-5-7-9-14;3-2(4,5)1(6)7/h10-12,14,17-19,24H,5-9H2,1-4H3;(H,6,7)/t17-,18-,19-,23-;/m1./s1
InChIKeyVGQRZWRNDQTDLP-PLRMZIDKSA-N
XLogP3.56
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.59
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892351) is methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@]1(C)N[C@H](c2ccc(SC3CCCCC3)c(OC)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is VGQRZWRNDQTDLP-PLRMZIDKSA-N. The full InChI is InChI=1S/C23H30N2O5S.C2HF3O2/c1-23(22(28)30-4)18-17(20(26)25(2)21(18)27)19(24-23)13-10-11-16(15(12-13)29-3)31-14-8-6-5-7-9-14;3-2(4,5)1(6)7/h10-12,14,17-19,24H,5-9H2,1-4H3;(H,6,7)/t17-,18-,19-,23-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid?
methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 560.59 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanyl-3-methoxyphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).