5-O-tert-butyl 3-O-ethyl (3aS,6aR)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate

C13H17N3O6 — CID 86311029

IUPAC5-O-tert-butyl 3-O-ethyl (3aS,6aR)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)C1=NN[C@H]2C(=O)N(C(=O)OC(C)(C)C)C(=O)[C@H]12
InChIInChI=1S/C13H17N3O6/c1-5-21-11(19)8-6-7(14-15-8)10(18)16(9(6)17)12(20)22-13(2,3)4/h6-7,14H,5H2,1-4H3/t6-,7+/m0/s1
InChIKeyKDPMFTILWZCHHL-NKWVEPMBSA-N
MW311.29 g/mol
LogP-0.20
Rot. Bonds2

About 5-O-tert-butyl 3-O-ethyl (3aS,6aR)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate

5-O-tert-butyl 3-O-ethyl (3aS,6aR)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate (PubChem CID 86311029) has the molecular formula C13H17N3O6 and a molecular weight of 311.29 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl (3aS,6aR)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl (3aS,6aR)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate
PubChem CID86311029
Molecular FormulaC13H17N3O6
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Name5-O-tert-butyl 3-O-ethyl (3aS,6aR)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate
SMILESCCOC(=O)C1=NN[C@H]2C(=O)N(C(=O)OC(C)(C)C)C(=O)[C@H]12
InChIInChI=1S/C13H17N3O6/c1-5-21-11(19)8-6-7(14-15-8)10(18)16(9(6)17)12(20)22-13(2,3)4/h6-7,14H,5H2,1-4H3/t6-,7+/m0/s1
InChIKeyKDPMFTILWZCHHL-NKWVEPMBSA-N
XLogP-0.20
TPSA114.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl (3aS,6aR)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl (3aS,6aR)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate (CID 86311029) is 5-O-tert-butyl 3-O-ethyl (3aS,6aR)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl (3aS,6aR)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl (3aS,6aR)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate is CCOC(=O)C1=NN[C@H]2C(=O)N(C(=O)OC(C)(C)C)C(=O)[C@H]12.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl (3aS,6aR)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate?
The InChIKey is KDPMFTILWZCHHL-NKWVEPMBSA-N. The full InChI is InChI=1S/C13H17N3O6/c1-5-21-11(19)8-6-7(14-15-8)10(18)16(9(6)17)12(20)22-13(2,3)4/h6-7,14H,5H2,1-4H3/t6-,7+/m0/s1.
What are the key properties of 5-O-tert-butyl 3-O-ethyl (3aS,6aR)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl (3aS,6aR)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate has a molecular weight of 311.29 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-ethyl (3aS,6aR)-4,6-dioxo-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 86311029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).