dimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate

C17H17NO7 — CID 98545811

IUPACdimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)O[C@H](c2ccccc2)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C17H17NO7/c1-18-13(19)10-11(14(18)20)17(15(21)23-2,16(22)24-3)25-12(10)9-7-5-4-6-8-9/h4-8,10-12H,1-3H3/t10-,11-,12+/m0/s1
InChIKeyVOFSOBQKBSDSOY-SDDRHHMPSA-N
MW347.32 g/mol
LogP0.07
Rot. Bonds3

About dimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate

dimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate (PubChem CID 98545811) has the molecular formula C17H17NO7 and a molecular weight of 347.32 g/mol. Its IUPAC name is dimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate
PubChem CID98545811
Molecular FormulaC17H17NO7
Molecular Weight347.32 g/mol
Exact Mass347.10
IUPAC Namedimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)O[C@H](c2ccccc2)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C17H17NO7/c1-18-13(19)10-11(14(18)20)17(15(21)23-2,16(22)24-3)25-12(10)9-7-5-4-6-8-9/h4-8,10-12H,1-3H3/t10-,11-,12+/m0/s1
InChIKeyVOFSOBQKBSDSOY-SDDRHHMPSA-N
XLogP0.07
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl (1S,3S,3aS,6aS)-1-(4-fluorophenyl)-5-methyl-4,6-dioxo-3-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400585
methyl (1R,3S,3aR,6aR)-1-(2-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901673
methyl (1R,3S,3aR,6aR)-1-(4-chlorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901688
methyl (1S,3S,3aR,6aR)-1-(3-fluorophenyl)-3-(hydroxymethyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901684
methyl (1R,3S,3aR,6aS)-3-benzyl-5-methyl-4,6-dioxo-1-pyridin-3-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 133130197
N-[(1R,2S,6S,7S,8S)-4-methyl-3,5-dioxo-8-phenyl-9-oxa-4-azatricyclo[5.4.0.02,6]undecan-1-yl]acetamide
CID 146162424
methyl 1-(4-chlorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217337
methyl (1R,3R,3aS,6aS)-3-benzyl-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7399920
methyl 3-benzyl-1-(2-fluorophenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217316
methyl (1R,3S,3aR,6aS)-1-(furan-2-yl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400057
methyl (1R,3S,3aR,6aS)-3-ethyl-5-methyl-4,6-dioxo-1-(1-phenylpyrazol-4-yl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 133120126
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

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate?
The IUPAC name of dimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate (CID 98545811) is dimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate is COC(=O)C1(C(=O)OC)O[C@H](c2ccccc2)[C@H]2C(=O)N(C)C(=O)[C@H]21.
What is the InChIKey of dimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate?
The InChIKey is VOFSOBQKBSDSOY-SDDRHHMPSA-N. The full InChI is InChI=1S/C17H17NO7/c1-18-13(19)10-11(14(18)20)17(15(21)23-2,16(22)24-3)25-12(10)9-7-5-4-6-8-9/h4-8,10-12H,1-3H3/t10-,11-,12+/m0/s1.
What are the key properties of dimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate?
dimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate has a molecular weight of 347.32 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate is sourced from PubChem (CID 98545811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).