[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methyloxolan-2-yl)methanone

C13H22N2O2 — CID 102679766

IUPAC[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methyloxolan-2-yl)methanone
SMILESCC1(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)CCCO1
InChIInChI=1S/C13H22N2O2/c1-13(5-3-7-17-13)12(16)15-8-10-4-2-6-14-11(10)9-15/h10-11,14H,2-9H2,1H3/t10-,11+,13?/m0/s1
InChIKeyZZYWLFMONDIFFN-VUDPYIQVSA-N
MW238.33 g/mol
LogP0.77
Rot. Bonds1

About [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methyloxolan-2-yl)methanone

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methyloxolan-2-yl)methanone (PubChem CID 102679766) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methyloxolan-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methyloxolan-2-yl)methanone
PubChem CID102679766
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methyloxolan-2-yl)methanone
SMILESCC1(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)CCCO1
InChIInChI=1S/C13H22N2O2/c1-13(5-3-7-17-13)12(16)15-8-10-4-2-6-14-11(10)9-15/h10-11,14H,2-9H2,1H3/t10-,11+,13?/m0/s1
InChIKeyZZYWLFMONDIFFN-VUDPYIQVSA-N
XLogP0.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2,2-dimethylcyclopropyl)methanone
CID 107002292
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-cyclooctylmethanone
CID 102679761
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]propan-1-one
CID 102679674
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(azepan-1-yl)methanone
CID 102680616
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(oxan-4-yl)methanone
CID 102679573
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(1-phenylcyclopropyl)methanone
CID 102679631
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(oxolan-2-yl)methanone
CID 102679875
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)prop-2-en-1-one
CID 102680318
tert-butyl 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 68729079
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(oxan-3-yl)methanone
CID 102680401
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(7-bicyclo[4.1.0]heptanyl)methanone
CID 102679762
1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-methoxypropan-1-one
CID 102680279

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methyloxolan-2-yl)methanone?
The IUPAC name of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methyloxolan-2-yl)methanone (CID 102679766) is [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methyloxolan-2-yl)methanone.
What is the SMILES notation for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methyloxolan-2-yl)methanone?
The canonical SMILES for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methyloxolan-2-yl)methanone is CC1(C(=O)N2C[C@@H]3CCCN[C@@H]3C2)CCCO1.
What is the InChIKey of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methyloxolan-2-yl)methanone?
The InChIKey is ZZYWLFMONDIFFN-VUDPYIQVSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-13(5-3-7-17-13)12(16)15-8-10-4-2-6-14-11(10)9-15/h10-11,14H,2-9H2,1H3/t10-,11+,13?/m0/s1.
What are the key properties of [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methyloxolan-2-yl)methanone?
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methyloxolan-2-yl)methanone has a molecular weight of 238.33 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(2-methyloxolan-2-yl)methanone is sourced from PubChem (CID 102679766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).