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

C24H29F3N2O6S — CID 24892335

IUPACmethyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanylphenyl)-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)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N2O4S.C2HF3O2/c1-22(21(27)28-3)17-16(19(25)24(2)20(17)26)18(23-22)13-9-11-15(12-10-13)29-14-7-5-4-6-8-14;3-2(4,5)1(6)7/h9-12,14,16-18,23H,4-8H2,1-3H3;(H,6,7)/t16-,17-,18-,22-;/m1./s1
InChIKeySGVXUMYTAAQPKV-IFLGGYHBSA-N
MW530.57 g/mol
LogP3.55
Rot. Bonds4

About methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanylphenyl)-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-cyclohexylsulfanylphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 24892335) has the molecular formula C24H29F3N2O6S and a molecular weight of 530.57 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanylphenyl)-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-cyclohexylsulfanylphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID24892335
Molecular FormulaC24H29F3N2O6S
Molecular Weight530.57 g/mol
Exact Mass530.17
IUPAC Namemethyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanylphenyl)-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)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C22H28N2O4S.C2HF3O2/c1-22(21(27)28-3)17-16(19(25)24(2)20(17)26)18(23-22)13-9-11-15(12-10-13)29-14-7-5-4-6-8-14;3-2(4,5)1(6)7/h9-12,14,16-18,23H,4-8H2,1-3H3;(H,6,7)/t16-,17-,18-,22-;/m1./s1
InChIKeySGVXUMYTAAQPKV-IFLGGYHBSA-N
XLogP3.55
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanylphenyl)-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-cyclohexylsulfanylphenyl)-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-cyclohexylsulfanylphenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid (CID 24892335) is methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanylphenyl)-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-cyclohexylsulfanylphenyl)-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-cyclohexylsulfanylphenyl)-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)cc2)[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-cyclohexylsulfanylphenyl)-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 SGVXUMYTAAQPKV-IFLGGYHBSA-N. The full InChI is InChI=1S/C22H28N2O4S.C2HF3O2/c1-22(21(27)28-3)17-16(19(25)24(2)20(17)26)18(23-22)13-9-11-15(12-10-13)29-14-7-5-4-6-8-14;3-2(4,5)1(6)7/h9-12,14,16-18,23H,4-8H2,1-3H3;(H,6,7)/t16-,17-,18-,22-;/m1./s1.
What are the key properties of methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanylphenyl)-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-cyclohexylsulfanylphenyl)-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 530.57 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aR)-1-(4-cyclohexylsulfanylphenyl)-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 24892335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).