5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate

C15H26N2O4 — CID 129319557

IUPAC5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate
SMILESCCOC(=O)C12CCNC1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H26N2O4/c1-5-20-12(18)15-7-8-16-11(15)6-9-17(10-15)13(19)21-14(2,3)4/h11,16H,5-10H2,1-4H3
InChIKeyZMLGCFGHQXSXAH-UHFFFAOYSA-N
MW298.38 g/mol
LogP1.54
Rot. Bonds2

About 5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate

5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate (PubChem CID 129319557) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate
PubChem CID129319557
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate
SMILESCCOC(=O)C12CCNC1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H26N2O4/c1-5-20-12(18)15-7-8-16-11(15)6-9-17(10-15)13(19)21-14(2,3)4/h11,16H,5-10H2,1-4H3
InChIKeyZMLGCFGHQXSXAH-UHFFFAOYSA-N
XLogP1.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate (CID 129319557) is 5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate is CCOC(=O)C12CCNC1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate?
The InChIKey is ZMLGCFGHQXSXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-5-20-12(18)15-7-8-16-11(15)6-9-17(10-15)13(19)21-14(2,3)4/h11,16H,5-10H2,1-4H3.
What are the key properties of 5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate?
5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate has a molecular weight of 298.38 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3a-O-ethyl 2,3,4,6,7,7a-hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5-dicarboxylate is sourced from PubChem (CID 129319557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).