methyl (1S,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C20H27N3O4S — CID 7389475

IUPACmethyl (1S,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(CCSC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C20H27N3O4S/c1-22(2)13-8-6-12(7-9-13)16-14-15(18(25)23(3)17(14)24)20(21-16,10-11-28-5)19(26)27-4/h6-9,14-16,21H,10-11H2,1-5H3/t14-,15+,16+,20+/m0/s1
InChIKeyLULWQHAMBIMVJO-QCBUCWTNSA-N
MW405.52 g/mol
LogP1.29
Rot. Bonds6

About methyl (1S,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 7389475) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is methyl (1S,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID7389475
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Namemethyl (1S,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCOC(=O)[C@]1(CCSC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C20H27N3O4S/c1-22(2)13-8-6-12(7-9-13)16-14-15(18(25)23(3)17(14)24)20(21-16,10-11-28-5)19(26)27-4/h6-9,14-16,21H,10-11H2,1-5H3/t14-,15+,16+,20+/m0/s1
InChIKeyLULWQHAMBIMVJO-QCBUCWTNSA-N
XLogP1.29
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,3R,3aR,6aS)-1-(4-methoxyphenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901759
methyl (1S,3R,3aS,6aS)-1-(4-chlorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400982
methyl (1S,3R,3aR,6aS)-1-[4-(dimethylamino)phenyl]-5-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124766112
methyl (1S,3R,3aR,6aS)-5-(3-acetylphenyl)-1-[4-(dimethylamino)phenyl]-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 98109862
methyl 1-(3-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217399
ethyl 1-(4-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217389
methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901741
methyl (1S,3R,3aR,6aS)-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901731
methyl 5-ethyl-1-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217467
methyl (1S,3S,3aS,6aS)-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25320415
methyl (1S,3S,3aS,6aR)-3-ethyl-1-(4-fluorophenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 100911741
methyl (1S,3S,3aS,6aS)-3-(hydroxymethyl)-5-methyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25320556

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 7389475) is methyl (1S,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is COC(=O)[C@]1(CCSC)N[C@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is LULWQHAMBIMVJO-QCBUCWTNSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-22(2)13-8-6-12(7-9-13)16-14-15(18(25)23(3)17(14)24)20(21-16,10-11-28-5)19(26)27-4/h6-9,14-16,21H,10-11H2,1-5H3/t14-,15+,16+,20+/m0/s1.
What are the key properties of methyl (1S,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 405.52 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 7389475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).