diethyl (2R,3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-2,5-dicarboxylate

C12H20N2O4 — CID 25323994

IUPACdiethyl (2R,3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-2,5-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2CN(C(=O)OCC)C[C@@H]2N1
InChIInChI=1S/C12H20N2O4/c1-3-17-11(15)9-5-8-6-14(7-10(8)13-9)12(16)18-4-2/h8-10,13H,3-7H2,1-2H3/t8-,9-,10+/m1/s1
InChIKeyIJJLZQQRZTWPDM-BBBLOLIVSA-N
MW256.30 g/mol
LogP0.37
Rot. Bonds3

About diethyl (2R,3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-2,5-dicarboxylate

diethyl (2R,3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-2,5-dicarboxylate (PubChem CID 25323994) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is diethyl (2R,3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-2,5-dicarboxylate
PubChem CID25323994
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Namediethyl (2R,3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-2,5-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]2CN(C(=O)OCC)C[C@@H]2N1
InChIInChI=1S/C12H20N2O4/c1-3-17-11(15)9-5-8-6-14(7-10(8)13-9)12(16)18-4-2/h8-10,13H,3-7H2,1-2H3/t8-,9-,10+/m1/s1
InChIKeyIJJLZQQRZTWPDM-BBBLOLIVSA-N
XLogP0.37
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-2,5-dicarboxylate?
The IUPAC name of diethyl (2R,3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-2,5-dicarboxylate (CID 25323994) is diethyl (2R,3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-2,5-dicarboxylate.
What is the SMILES notation for diethyl (2R,3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-2,5-dicarboxylate?
The canonical SMILES for diethyl (2R,3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-2,5-dicarboxylate is CCOC(=O)[C@H]1C[C@@H]2CN(C(=O)OCC)C[C@@H]2N1.
What is the InChIKey of diethyl (2R,3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-2,5-dicarboxylate?
The InChIKey is IJJLZQQRZTWPDM-BBBLOLIVSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-3-17-11(15)9-5-8-6-14(7-10(8)13-9)12(16)18-4-2/h8-10,13H,3-7H2,1-2H3/t8-,9-,10+/m1/s1.
What are the key properties of diethyl (2R,3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-2,5-dicarboxylate?
diethyl (2R,3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-2,5-dicarboxylate has a molecular weight of 256.30 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 25323994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).