ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

C21H30N3O4+ — CID 7389458

IUPACethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCCOC(=O)[C@]1(C(C)C)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C21H29N3O4/c1-7-28-20(27)21(12(2)3)16-15(18(25)24(6)19(16)26)17(22-21)13-8-10-14(11-9-13)23(4)5/h8-12,15-17,22H,7H2,1-6H3/p+1/t15-,16+,17-,21+/m0/s1
InChIKeyIOKLIZPANGNUES-GRXQJBFDSA-O
MW388.49 g/mol
LogP0.56
Rot. Bonds5

About ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (PubChem CID 7389458) has the molecular formula C21H30N3O4+ and a molecular weight of 388.49 g/mol. Its IUPAC name is ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
PubChem CID7389458
Molecular FormulaC21H30N3O4+
Molecular Weight388.49 g/mol
Exact Mass388.22
IUPAC Nameethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCCOC(=O)[C@]1(C(C)C)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C21H29N3O4/c1-7-28-20(27)21(12(2)3)16-15(18(25)24(6)19(16)26)17(22-21)13-8-10-14(11-9-13)23(4)5/h8-12,15-17,22H,7H2,1-6H3/p+1/t15-,16+,17-,21+/m0/s1
InChIKeyIOKLIZPANGNUES-GRXQJBFDSA-O
XLogP0.56
TPSA83.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate with MolForge

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Related Compounds

methyl (1R,3S,3aS,6aS)-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400680
methyl (1R,3S,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7389431
ethyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400352
ethyl (1R,3R,3aS,6aS)-1-(4-chlorophenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400440
ethyl 1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 651747
methyl (1R,3S,3aR,6aS)-3,5-dimethyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400127
ethyl 6-[4-(dimethylamino)phenyl]-1,4,5-trimethyl-2-oxo-1,3-diazinane-5-carboxylate
CID 122196259
methyl (1R,3S,3aR,6aS)-1-(4-chlorophenyl)-5-methyl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400558
methyl (1R,3S,3aR,6aS)-1-(4-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7399991
ethyl (1S,3R,3aR,6aR)-5-ethyl-1-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901932
ethyl (1R,3R,3aS,6aS)-1-(2-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400165
ethyl (1R,3R,3aR,6aS)-1-(2-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400173

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The IUPAC name of ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (CID 7389458) is ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.
What is the SMILES notation for ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The canonical SMILES for ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is CCOC(=O)[C@]1(C(C)C)[NH2+][C@@H](c2ccc(N(C)C)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The InChIKey is IOKLIZPANGNUES-GRXQJBFDSA-O. The full InChI is InChI=1S/C21H29N3O4/c1-7-28-20(27)21(12(2)3)16-15(18(25)24(6)19(16)26)17(22-21)13-8-10-14(11-9-13)23(4)5/h8-12,15-17,22H,7H2,1-6H3/p+1/t15-,16+,17-,21+/m0/s1.
What are the key properties of ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate has a molecular weight of 388.49 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3R,3aS,6aS)-1-[4-(dimethylamino)phenyl]-5-methyl-4,6-dioxo-3-propan-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is sourced from PubChem (CID 7389458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).