methyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C19H21N3O4 — CID 133112631

IUPACmethyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@](CC)(C(=O)OC)N[C@H]2c1ccc(C#N)cc1
InChIInChI=1S/C19H21N3O4/c1-4-19(18(25)26-3)14-13(16(23)22(5-2)17(14)24)15(21-19)12-8-6-11(10-20)7-9-12/h6-9,13-15,21H,4-5H2,1-3H3/t13-,14-,15-,19-/m0/s1
InChIKeyBBTCZDGMBRFLID-XLPNERPQSA-N
MW355.39 g/mol
LogP1.15
Rot. Bonds4

About methyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 133112631) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID133112631
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Namemethyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@](CC)(C(=O)OC)N[C@H]2c1ccc(C#N)cc1
InChIInChI=1S/C19H21N3O4/c1-4-19(18(25)26-3)14-13(16(23)22(5-2)17(14)24)15(21-19)12-8-6-11(10-20)7-9-12/h6-9,13-15,21H,4-5H2,1-3H3/t13-,14-,15-,19-/m0/s1
InChIKeyBBTCZDGMBRFLID-XLPNERPQSA-N
XLogP1.15
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (1S,3S,3aR,6aR)-5-ethyl-1-(4-fluorophenyl)-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901997
methyl (1R,3S,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-(hydroxymethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902049
ethyl (1R,3R,3aR,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401440
ethyl (1S,3R,3aR,6aS)-3,5-diethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765812
methyl 3,5-diethyl-1-(2-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217437
methyl (1R,3R,3aS,6aS)-3,5-diethyl-1-(2-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401369
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
ethyl (1R,3S,3aR,6aS)-1-[4-(dimethylamino)phenyl]-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7389515
methyl 3-ethyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217343
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,3R,3aS,6aR)-1-[4-(3,4-dichlorophenyl)phenyl]-5-ethyl-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 24892289
methyl (1S,3S,3aS,6aS)-5-ethyl-4,6-dioxo-3-propyl-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25320836

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 133112631) is methyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@](CC)(C(=O)OC)N[C@H]2c1ccc(C#N)cc1.
What is the InChIKey of methyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is BBTCZDGMBRFLID-XLPNERPQSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-4-19(18(25)26-3)14-13(16(23)22(5-2)17(14)24)15(21-19)12-8-6-11(10-20)7-9-12/h6-9,13-15,21H,4-5H2,1-3H3/t13-,14-,15-,19-/m0/s1.
What are the key properties of methyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 133112631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).