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

C9H16N2O — CID 54319673

IUPAC1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C9H16N2O/c1-7(12)11-5-8-3-2-4-10-9(8)6-11/h8-10H,2-6H2,1H3/t8-,9+/m0/s1
InChIKeySQSQXLWKABIKHW-DTWKUNHWSA-N
MW168.24 g/mol
LogP0.22
Rot. Bonds

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

1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethanone (PubChem CID 54319673) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethanone
PubChem CID54319673
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C9H16N2O/c1-7(12)11-5-8-3-2-4-10-9(8)6-11/h8-10H,2-6H2,1H3/t8-,9+/m0/s1
InChIKeySQSQXLWKABIKHW-DTWKUNHWSA-N
XLogP0.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
The IUPAC name of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethanone (CID 54319673) is 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethanone.
What is the SMILES notation for 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
The canonical SMILES for 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethanone is CC(=O)N1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
The InChIKey is SQSQXLWKABIKHW-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H16N2O/c1-7(12)11-5-8-3-2-4-10-9(8)6-11/h8-10H,2-6H2,1H3/t8-,9+/m0/s1.
What are the key properties of 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethanone?
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethanone has a molecular weight of 168.24 g/mol, XLogP of 0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethanone is sourced from PubChem (CID 54319673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).