ditert-butyl 3,5,7,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1,6-dicarboxylate

C17H28N2O4 — CID 18970394

IUPACditert-butyl 3,5,7,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CCCN(C(=O)OC(C)(C)C)C2C1
InChIInChI=1S/C17H28N2O4/c1-16(2,3)22-14(20)18-10-12-8-7-9-19(13(12)11-18)15(21)23-17(4,5)6/h8,13H,7,9-11H2,1-6H3
InChIKeyLRMWPGGMAXHOGE-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.17
Rot. Bonds

About ditert-butyl 3,5,7,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1,6-dicarboxylate

ditert-butyl 3,5,7,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1,6-dicarboxylate (PubChem CID 18970394) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is ditert-butyl 3,5,7,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1,6-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3,5,7,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1,6-dicarboxylate
PubChem CID18970394
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Nameditert-butyl 3,5,7,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1,6-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC2=CCCN(C(=O)OC(C)(C)C)C2C1
InChIInChI=1S/C17H28N2O4/c1-16(2,3)22-14(20)18-10-12-8-7-9-19(13(12)11-18)15(21)23-17(4,5)6/h8,13H,7,9-11H2,1-6H3
InChIKeyLRMWPGGMAXHOGE-UHFFFAOYSA-N
XLogP3.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3,5,7,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1,6-dicarboxylate?
The IUPAC name of ditert-butyl 3,5,7,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1,6-dicarboxylate (CID 18970394) is ditert-butyl 3,5,7,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1,6-dicarboxylate.
What is the SMILES notation for ditert-butyl 3,5,7,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1,6-dicarboxylate?
The canonical SMILES for ditert-butyl 3,5,7,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1,6-dicarboxylate is CC(C)(C)OC(=O)N1CC2=CCCN(C(=O)OC(C)(C)C)C2C1.
What is the InChIKey of ditert-butyl 3,5,7,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1,6-dicarboxylate?
The InChIKey is LRMWPGGMAXHOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-16(2,3)22-14(20)18-10-12-8-7-9-19(13(12)11-18)15(21)23-17(4,5)6/h8,13H,7,9-11H2,1-6H3.
What are the key properties of ditert-butyl 3,5,7,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1,6-dicarboxylate?
ditert-butyl 3,5,7,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1,6-dicarboxylate has a molecular weight of 324.42 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3,5,7,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-1,6-dicarboxylate is sourced from PubChem (CID 18970394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).