1-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-one;hydrochloride

C11H21ClN2O — CID 127021229

IUPAC1-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-one;hydrochloride
SMILESCC(C)C(=O)N1C[C@H]2CCCN[C@H]2C1.Cl
InChIInChI=1S/C11H20N2O.ClH/c1-8(2)11(14)13-6-9-4-3-5-12-10(9)7-13;/h8-10,12H,3-7H2,1-2H3;1H/t9-,10+;/m1./s1
InChIKeyHHIGEYFSYPOITC-UXQCFNEQSA-N
MW232.75 g/mol
LogP1.27
Rot. Bonds1

About 1-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-one;hydrochloride

1-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-one;hydrochloride (PubChem CID 127021229) has the molecular formula C11H21ClN2O and a molecular weight of 232.75 g/mol. Its IUPAC name is 1-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-one;hydrochloride
PubChem CID127021229
Molecular FormulaC11H21ClN2O
Molecular Weight232.75 g/mol
Exact Mass232.13
IUPAC Name1-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-one;hydrochloride
SMILESCC(C)C(=O)N1C[C@H]2CCCN[C@H]2C1.Cl
InChIInChI=1S/C11H20N2O.ClH/c1-8(2)11(14)13-6-9-4-3-5-12-10(9)7-13;/h8-10,12H,3-7H2,1-2H3;1H/t9-,10+;/m1./s1
InChIKeyHHIGEYFSYPOITC-UXQCFNEQSA-N
XLogP1.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.75
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-one;hydrochloride?
The IUPAC name of 1-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-one;hydrochloride (CID 127021229) is 1-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-one;hydrochloride is CC(C)C(=O)N1C[C@H]2CCCN[C@H]2C1.Cl.
What is the InChIKey of 1-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-one;hydrochloride?
The InChIKey is HHIGEYFSYPOITC-UXQCFNEQSA-N. The full InChI is InChI=1S/C11H20N2O.ClH/c1-8(2)11(14)13-6-9-4-3-5-12-10(9)7-13;/h8-10,12H,3-7H2,1-2H3;1H/t9-,10+;/m1./s1.
What are the key properties of 1-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-one;hydrochloride?
1-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-one;hydrochloride has a molecular weight of 232.75 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-methylpropan-1-one;hydrochloride is sourced from PubChem (CID 127021229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).