1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-dicarboxylate

C15H26N2O4 — CID 59745550

IUPAC1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2CCNC[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O4/c1-5-20-13(18)11-8-10-6-7-16-9-12(10)17(11)14(19)21-15(2,3)4/h10-12,16H,5-9H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyLIZJUEZYJWCREG-SRVKXCTJSA-N
MW298.38 g/mol
LogP1.54
Rot. Bonds2

About 1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-dicarboxylate (PubChem CID 59745550) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-dicarboxylate
PubChem CID59745550
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2CCNC[C@@H]2N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O4/c1-5-20-13(18)11-8-10-6-7-16-9-12(10)17(11)14(19)21-15(2,3)4/h10-12,16H,5-9H2,1-4H3/t10-,11-,12-/m0/s1
InChIKeyLIZJUEZYJWCREG-SRVKXCTJSA-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 1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-dicarboxylate (CID 59745550) is 1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-dicarboxylate is CCOC(=O)[C@@H]1C[C@@H]2CCNC[C@@H]2N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-dicarboxylate?
The InChIKey is LIZJUEZYJWCREG-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H26N2O4/c1-5-20-13(18)11-8-10-6-7-16-9-12(10)17(11)14(19)21-15(2,3)4/h10-12,16H,5-9H2,1-4H3/t10-,11-,12-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-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 1-O-tert-butyl 2-O-ethyl (2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine-1,2-dicarboxylate is sourced from PubChem (CID 59745550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).