ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)hexanoate

C15H26N2O3 — CID 103196686

IUPACethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)hexanoate
SMILESCCOC(=O)CCCCCN1CCCC2C(=O)NCC21
InChIInChI=1S/C15H26N2O3/c1-2-20-14(18)8-4-3-5-9-17-10-6-7-12-13(17)11-16-15(12)19/h12-13H,2-11H2,1H3,(H,16,19)
InChIKeyNCWSLUMPUSYKSO-UHFFFAOYSA-N
MW282.38 g/mol
LogP1.32
Rot. Bonds7

About ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)hexanoate

ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)hexanoate (PubChem CID 103196686) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)hexanoate
PubChem CID103196686
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Nameethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)hexanoate
SMILESCCOC(=O)CCCCCN1CCCC2C(=O)NCC21
InChIInChI=1S/C15H26N2O3/c1-2-20-14(18)8-4-3-5-9-17-10-6-7-12-13(17)11-16-15(12)19/h12-13H,2-11H2,1H3,(H,16,19)
InChIKeyNCWSLUMPUSYKSO-UHFFFAOYSA-N
XLogP1.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(5-oxohexyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196939
1-(4-oxopentyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196988
ethyl 6-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]hexanoate
CID 114339082
1-(4-amino-3-ethoxybutyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194932
1-(2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196944
(4aR,7aS)-1-(2-fluoroethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 127004412
ethyl 6-(2-methyl-3,5-dioxopiperazin-1-yl)hexanoate
CID 66061766
1-(3-methoxy-2-oxopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 107507591
1-(2-aminopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196213
ethyl 6-(2-propylpiperidin-1-yl)hexanoate
CID 83055887
2-ethyl-2-(methylamino)-5-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)pentanenitrile
CID 106804063
methyl 4-[2-(2-oxocyclohexyl)pyrrolidin-1-yl]butanoate
CID 79548843

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)hexanoate?
The IUPAC name of ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)hexanoate (CID 103196686) is ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)hexanoate.
What is the SMILES notation for ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)hexanoate?
The canonical SMILES for ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)hexanoate is CCOC(=O)CCCCCN1CCCC2C(=O)NCC21.
What is the InChIKey of ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)hexanoate?
The InChIKey is NCWSLUMPUSYKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-2-20-14(18)8-4-3-5-9-17-10-6-7-12-13(17)11-16-15(12)19/h12-13H,2-11H2,1H3,(H,16,19).
What are the key properties of ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)hexanoate?
ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)hexanoate has a molecular weight of 282.38 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)hexanoate is sourced from PubChem (CID 103196686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).