ethyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pentanoate

C14H26N2O2 — CID 102682205

IUPACethyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pentanoate
SMILESCCCC(C(=O)OCC)N1CC2CCCNC2C1
InChIInChI=1S/C14H26N2O2/c1-3-6-13(14(17)18-4-2)16-9-11-7-5-8-15-12(11)10-16/h11-13,15H,3-10H2,1-2H3
InChIKeyDZWOWEHRJVZTAJ-UHFFFAOYSA-N
MW254.37 g/mol
LogP1.40
Rot. Bonds5

About ethyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pentanoate

ethyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pentanoate (PubChem CID 102682205) has the molecular formula C14H26N2O2 and a molecular weight of 254.37 g/mol. Its IUPAC name is ethyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pentanoate
PubChem CID102682205
Molecular FormulaC14H26N2O2
Molecular Weight254.37 g/mol
Exact Mass254.20
IUPAC Nameethyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pentanoate
SMILESCCCC(C(=O)OCC)N1CC2CCCNC2C1
InChIInChI=1S/C14H26N2O2/c1-3-6-13(14(17)18-4-2)16-9-11-7-5-8-15-12(11)10-16/h11-13,15H,3-10H2,1-2H3
InChIKeyDZWOWEHRJVZTAJ-UHFFFAOYSA-N
XLogP1.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propanoate
CID 102682663
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-pentan-2-ylpropanamide
CID 102682327
(4aS,7aS)-6-butan-2-yl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678881
ethyl 2-[(3R)-3-methylpiperazin-1-yl]pentanoate
CID 104975735
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-carbamoylpropanamide
CID 102681960
ethyl (2R)-2-(4-hydroxypiperidin-1-yl)pentanoate
CID 95346550
ethyl 2-(4-methylazepan-1-yl)pentanoate
CID 79002816
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-cyclopropylpropanamide
CID 102683108
ethyl 2-(2-pyrrolidin-2-ylpyrrolidin-1-yl)butanoate
CID 64663187
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-N-(2-methylpropyl)propanamide
CID 102682398
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propan-1-one
CID 102679674
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-pentan-2-ylacetamide
CID 102682853

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pentanoate?
The IUPAC name of ethyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pentanoate (CID 102682205) is ethyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pentanoate.
What is the SMILES notation for ethyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pentanoate?
The canonical SMILES for ethyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pentanoate is CCCC(C(=O)OCC)N1CC2CCCNC2C1.
What is the InChIKey of ethyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pentanoate?
The InChIKey is DZWOWEHRJVZTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2/c1-3-6-13(14(17)18-4-2)16-9-11-7-5-8-15-12(11)10-16/h11-13,15H,3-10H2,1-2H3.
What are the key properties of ethyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pentanoate?
ethyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pentanoate has a molecular weight of 254.37 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pentanoate is sourced from PubChem (CID 102682205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).