methyl 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-2-carboxylate

C14H19N3O2 — CID 102683433

IUPACmethyl 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(N2CC3CCCNC3C2)ccn1
InChIInChI=1S/C14H19N3O2/c1-19-14(18)12-7-11(4-6-16-12)17-8-10-3-2-5-15-13(10)9-17/h4,6-7,10,13,15H,2-3,5,8-9H2,1H3
InChIKeyOFKXOWWEQHSFOU-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.06
Rot. Bonds2

About methyl 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-2-carboxylate

methyl 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-2-carboxylate (PubChem CID 102683433) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is methyl 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-2-carboxylate
PubChem CID102683433
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Namemethyl 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(N2CC3CCCNC3C2)ccn1
InChIInChI=1S/C14H19N3O2/c1-19-14(18)12-7-11(4-6-16-12)17-8-10-3-2-5-15-13(10)9-17/h4,6-7,10,13,15H,2-3,5,8-9H2,1H3
InChIKeyOFKXOWWEQHSFOU-UHFFFAOYSA-N
XLogP1.06
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-2-carboxylate?
The IUPAC name of methyl 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-2-carboxylate (CID 102683433) is methyl 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-2-carboxylate?
The canonical SMILES for methyl 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-2-carboxylate is COC(=O)c1cc(N2CC3CCCNC3C2)ccn1.
What is the InChIKey of methyl 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-2-carboxylate?
The InChIKey is OFKXOWWEQHSFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-19-14(18)12-7-11(4-6-16-12)17-8-10-3-2-5-15-13(10)9-17/h4,6-7,10,13,15H,2-3,5,8-9H2,1H3.
What are the key properties of methyl 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-2-carboxylate?
methyl 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-2-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-2-carboxylate is sourced from PubChem (CID 102683433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).