tert-butyl 1-oxo-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-4-carboxylate

C12H20N2O3 — CID 167720519

IUPACtert-butyl 1-oxo-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1NCCC2C(=O)NCC21
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)9-8-6-14-10(15)7(8)4-5-13-9/h7-9,13H,4-6H2,1-3H3,(H,14,15)
InChIKeyRDEXJDWYRMIDGN-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.05
Rot. Bonds1

About tert-butyl 1-oxo-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-4-carboxylate

tert-butyl 1-oxo-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-4-carboxylate (PubChem CID 167720519) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl 1-oxo-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-oxo-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-4-carboxylate
PubChem CID167720519
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl 1-oxo-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1NCCC2C(=O)NCC21
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)9-8-6-14-10(15)7(8)4-5-13-9/h7-9,13H,4-6H2,1-3H3,(H,14,15)
InChIKeyRDEXJDWYRMIDGN-UHFFFAOYSA-N
XLogP0.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1-oxo-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-oxo-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-4-carboxylate?
The IUPAC name of tert-butyl 1-oxo-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-4-carboxylate (CID 167720519) is tert-butyl 1-oxo-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-oxo-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 1-oxo-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-4-carboxylate is CC(C)(C)OC(=O)C1NCCC2C(=O)NCC21.
What is the InChIKey of tert-butyl 1-oxo-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-4-carboxylate?
The InChIKey is RDEXJDWYRMIDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)9-8-6-14-10(15)7(8)4-5-13-9/h7-9,13H,4-6H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl 1-oxo-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-4-carboxylate?
tert-butyl 1-oxo-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-4-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-oxo-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-4-carboxylate is sourced from PubChem (CID 167720519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).