1-(2,2-dimethoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C11H22N2O2 — CID 102681346

IUPAC1-(2,2-dimethoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCOC(CN1CCCC2CNCC21)OC
InChIInChI=1S/C11H22N2O2/c1-14-11(15-2)8-13-5-3-4-9-6-12-7-10(9)13/h9-12H,3-8H2,1-2H3
InChIKeyNSKSIPWEUMCLLT-UHFFFAOYSA-N
MW214.31 g/mol
LogP0.29
Rot. Bonds4

About 1-(2,2-dimethoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-(2,2-dimethoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102681346) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102681346
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name1-(2,2-dimethoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCOC(CN1CCCC2CNCC21)OC
InChIInChI=1S/C11H22N2O2/c1-14-11(15-2)8-13-5-3-4-9-6-12-7-10(9)13/h9-12H,3-8H2,1-2H3
InChIKeyNSKSIPWEUMCLLT-UHFFFAOYSA-N
XLogP0.29
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethylbutyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677947
1-(2-methoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681300
1-(2,2-dimethoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750043
1-(2-propan-2-yloxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681888
1-(2,2,2-trifluoroethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681427
(3aR,6aR)-1-(2,2-difluoroethyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 131021403
1-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]propan-2-amine;hydrochloride
CID 131160056
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)pentan-3-ol
CID 102681942
1-[2-(azetidin-3-yl)propyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 116680176
1-[(4-ethylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677875
1-(3-methylsulfonylpropyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681509
1-(1-cyclopropylpropan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678056

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-(2,2-dimethoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102681346) is 1-(2,2-dimethoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is COC(CN1CCCC2CNCC21)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is NSKSIPWEUMCLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-14-11(15-2)8-13-5-3-4-9-6-12-7-10(9)13/h9-12H,3-8H2,1-2H3.
What are the key properties of 1-(2,2-dimethoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-(2,2-dimethoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 214.31 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102681346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).