methyl (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C20H20N2O5 — CID 99720863

IUPACmethyl (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCC[C@]1(C(=O)OC)N[C@H](c2ccco2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C20H20N2O5/c1-3-20(19(25)26-2)15-14(16(21-20)13-10-7-11-27-13)17(23)22(18(15)24)12-8-5-4-6-9-12/h4-11,14-16,21H,3H2,1-2H3/t14-,15-,16-,20+/m1/s1
InChIKeyCSSBPZDYBJWQFO-NLDJYOPPSA-N
MW368.39 g/mol
LogP2.05
Rot. Bonds4

About methyl (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

methyl (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 99720863) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID99720863
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Namemethyl (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCC[C@]1(C(=O)OC)N[C@H](c2ccco2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C20H20N2O5/c1-3-20(19(25)26-2)15-14(16(21-20)13-10-7-11-27-13)17(23)22(18(15)24)12-8-5-4-6-9-12/h4-11,14-16,21H,3H2,1-2H3/t14-,15-,16-,20+/m1/s1
InChIKeyCSSBPZDYBJWQFO-NLDJYOPPSA-N
XLogP2.05
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl (1S,3S,3aR,6aS)-3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765412
methyl (1R,3R,3aR,6aR)-3-benzyl-5-ethyl-1-(furan-2-yl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901785
methyl (1R,3S,3aS,6aS)-5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401820
methyl (1S,3R,3aR,6aS)-1-(furan-2-yl)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902175
ethyl (1R,3S,3aS,6aS)-3-ethyl-1-(furan-2-yl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400332
methyl (1S,3S,3aS,6aS)-1-(2-fluorophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321342
methyl (1S,3S,3aR,6aS)-3-ethyl-1-(4-hydroxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765965
methyl (1S,3S,3aS,6aR)-3-(hydroxymethyl)-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 99720760
methyl 3-butyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217523
ethyl 5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217477
methyl (1S,3S,3aS,6aR)-3-ethyl-1-(2-fluorophenyl)-5-(3-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124914041
methyl (1R,3S,3aS,6aR)-3-benzyl-1-(4-methoxyphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 1475959

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 99720863) is methyl (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CC[C@]1(C(=O)OC)N[C@H](c2ccco2)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of methyl (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is CSSBPZDYBJWQFO-NLDJYOPPSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-3-20(19(25)26-2)15-14(16(21-20)13-10-7-11-27-13)17(23)22(18(15)24)12-8-5-4-6-9-12/h4-11,14-16,21H,3H2,1-2H3/t14-,15-,16-,20+/m1/s1.
What are the key properties of methyl (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 99720863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).