1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one

C10H18N2O — CID 130577913

IUPAC1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one
SMILESCCC(=O)N1CC2CCNCC2C1
InChIInChI=1S/C10H18N2O/c1-2-10(13)12-6-8-3-4-11-5-9(8)7-12/h8-9,11H,2-7H2,1H3
InChIKeyVHXJPIYYVUUXES-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.46
Rot. Bonds1

About 1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one

1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one (PubChem CID 130577913) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one
PubChem CID130577913
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one
SMILESCCC(=O)N1CC2CCNCC2C1
InChIInChI=1S/C10H18N2O/c1-2-10(13)12-6-8-3-4-11-5-9(8)7-12/h8-9,11H,2-7H2,1H3
InChIKeyVHXJPIYYVUUXES-UHFFFAOYSA-N
XLogP0.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one?
The IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one (CID 130577913) is 1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one.
What is the SMILES notation for 1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one?
The canonical SMILES for 1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one is CCC(=O)N1CC2CCNCC2C1.
What is the InChIKey of 1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one?
The InChIKey is VHXJPIYYVUUXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-2-10(13)12-6-8-3-4-11-5-9(8)7-12/h8-9,11H,2-7H2,1H3.
What are the key properties of 1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one?
1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one has a molecular weight of 182.27 g/mol, XLogP of 0.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridin-2-yl)propan-1-one is sourced from PubChem (CID 130577913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).