2-O,5-O-ditert-butyl 3a-O-ethyl 3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate

C19H32N2O6 — CID 131847343

IUPAC2-O,5-O-ditert-butyl 3a-O-ethyl 3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate
SMILESCCOC(=O)C12CN(C(=O)OC(C)(C)C)CC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H32N2O6/c1-8-25-14(22)19-11-20(15(23)26-17(2,3)4)9-13(19)10-21(12-19)16(24)27-18(5,6)7/h13H,8-12H2,1-7H3
InChIKeyQTBYZBKOXUZAGR-UHFFFAOYSA-N
MW384.47 g/mol
LogP2.65
Rot. Bonds2

About 2-O,5-O-ditert-butyl 3a-O-ethyl 3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate

2-O,5-O-ditert-butyl 3a-O-ethyl 3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate (PubChem CID 131847343) has the molecular formula C19H32N2O6 and a molecular weight of 384.47 g/mol. Its IUPAC name is 2-O,5-O-ditert-butyl 3a-O-ethyl 3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate.

Molecular Properties

Compound Name2-O,5-O-ditert-butyl 3a-O-ethyl 3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate
PubChem CID131847343
Molecular FormulaC19H32N2O6
Molecular Weight384.47 g/mol
Exact Mass384.23
IUPAC Name2-O,5-O-ditert-butyl 3a-O-ethyl 3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate
SMILESCCOC(=O)C12CN(C(=O)OC(C)(C)C)CC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H32N2O6/c1-8-25-14(22)19-11-20(15(23)26-17(2,3)4)9-13(19)10-21(12-19)16(24)27-18(5,6)7/h13H,8-12H2,1-7H3
InChIKeyQTBYZBKOXUZAGR-UHFFFAOYSA-N
XLogP2.65
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-O,5-O-ditert-butyl 3a-O-ethyl 3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-O,5-O-ditert-butyl 3a-O-ethyl 3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate?
The IUPAC name of 2-O,5-O-ditert-butyl 3a-O-ethyl 3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate (CID 131847343) is 2-O,5-O-ditert-butyl 3a-O-ethyl 3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate.
What is the SMILES notation for 2-O,5-O-ditert-butyl 3a-O-ethyl 3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate?
The canonical SMILES for 2-O,5-O-ditert-butyl 3a-O-ethyl 3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate is CCOC(=O)C12CN(C(=O)OC(C)(C)C)CC1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O,5-O-ditert-butyl 3a-O-ethyl 3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate?
The InChIKey is QTBYZBKOXUZAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O6/c1-8-25-14(22)19-11-20(15(23)26-17(2,3)4)9-13(19)10-21(12-19)16(24)27-18(5,6)7/h13H,8-12H2,1-7H3.
What are the key properties of 2-O,5-O-ditert-butyl 3a-O-ethyl 3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate?
2-O,5-O-ditert-butyl 3a-O-ethyl 3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate has a molecular weight of 384.47 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,5-O-ditert-butyl 3a-O-ethyl 3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2,3a,5-tricarboxylate is sourced from PubChem (CID 131847343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).