methyl (3aR,6aS)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

C14H13N3O4 — CID 7079872

IUPACmethyl (3aR,6aS)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C14H13N3O4/c1-21-14(20)11-9-10(15-16-11)13(19)17(12(9)18)7-8-5-3-2-4-6-8/h2-6,9-10,15H,7H2,1H3/t9-,10+/m1/s1
InChIKeyFIUVEANVUFVUGG-ZJUUUORDSA-N
MW287.28 g/mol
LogP-0.33
Rot. Bonds3

About methyl (3aR,6aS)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate

methyl (3aR,6aS)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (PubChem CID 7079872) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is methyl (3aR,6aS)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,6aS)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
PubChem CID7079872
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Namemethyl (3aR,6aS)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
SMILESCOC(=O)C1=NN[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C14H13N3O4/c1-21-14(20)11-9-10(15-16-11)13(19)17(12(9)18)7-8-5-3-2-4-6-8/h2-6,9-10,15H,7H2,1H3/t9-,10+/m1/s1
InChIKeyFIUVEANVUFVUGG-ZJUUUORDSA-N
XLogP-0.33
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3aR,6aR)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6542314
(3aR,6aS)-5-benzyl-3-(2,2-diphenylacetyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 98199550
5-benzyl-3-(quinoline-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 3760370
(3aR,6aS)-5-benzyl-3-(quinoline-2-carbonyl)-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-4,6-dione
CID 124546740
methyl (3aS,6aR)-5-benzyl-1-nitroso-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 7493097
methyl (3aR,6aR)-5-(2-fluorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 6542377
methyl 3-benzyl-2,4-dioxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 134346997
benzyl 5-(2-bromophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3271602
methyl 4-[(4-benzyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 4601141
5-O-ethyl 3-O-methyl (4S,5R)-4-phenyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylate
CID 827561
ethyl 5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3120144
ethyl (3aS,6aR)-5-(2,6-dichlorophenyl)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 1107926

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,6aS)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The IUPAC name of methyl (3aR,6aS)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate (CID 7079872) is methyl (3aR,6aS)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate.
What is the SMILES notation for methyl (3aR,6aS)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The canonical SMILES for methyl (3aR,6aS)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is COC(=O)C1=NN[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of methyl (3aR,6aS)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
The InChIKey is FIUVEANVUFVUGG-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-21-14(20)11-9-10(15-16-11)13(19)17(12(9)18)7-8-5-3-2-4-6-8/h2-6,9-10,15H,7H2,1H3/t9-,10+/m1/s1.
What are the key properties of methyl (3aR,6aS)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate?
methyl (3aR,6aS)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate has a molecular weight of 287.28 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,6aS)-5-benzyl-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylate is sourced from PubChem (CID 7079872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).