2-tert-butyl-5-methyl-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3-one

C12H22N2O — CID 154980878

IUPAC2-tert-butyl-5-methyl-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3-one
SMILESCN1CCC2CN(C(C)(C)C)C(=O)C2C1
InChIInChI=1S/C12H22N2O/c1-12(2,3)14-7-9-5-6-13(4)8-10(9)11(14)15/h9-10H,5-8H2,1-4H3
InChIKeyZCSXFWOWZKEJST-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.20
Rot. Bonds

About 2-tert-butyl-5-methyl-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3-one

2-tert-butyl-5-methyl-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 154980878) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3-one
PubChem CID154980878
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name2-tert-butyl-5-methyl-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3-one
SMILESCN1CCC2CN(C(C)(C)C)C(=O)C2C1
InChIInChI=1S/C12H22N2O/c1-12(2,3)14-7-9-5-6-13(4)8-10(9)11(14)15/h9-10H,5-8H2,1-4H3
InChIKeyZCSXFWOWZKEJST-UHFFFAOYSA-N
XLogP1.20
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-tert-butyl-5-methyl-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3-one with MolForge

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Related Compounds

4,6-ditert-butyl-1-methyl-1,4-diazepan-5-one
CID 23555130
(3R)-3-amino-1-tert-butylazetidin-2-one
CID 175542547
1,6-ditert-butyl-2,3,3a,4,5,7a-hexahydropyrrolo[2,3-c]pyridin-7-one
CID 59067685
1-tert-butyl-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
CID 90337619
1-(4-amino-2-methylbutan-2-yl)-4-(1-methylpyrrolidin-3-yl)imidazolidin-2-one
CID 116978812
(3R)-1-tert-butyl-3-dimethylphosphorylpyrrolidin-2-one
CID 66805490
(3aS,7aR)-1,6-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
CID 148741142
(3aR,7aS)-2-(3,7-dimethylocta-2,6-dienyl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 171146682
4-(1-methylpyrrolidin-3-yl)imidazolidin-2-one
CID 116855881
2-methyl-2-[3-methyl-4-(1-methylpiperidin-4-yl)-2-oxoimidazolidin-1-yl]propanenitrile
CID 116982651
(3aR,7aS)-2-(1-acetylpiperidin-4-yl)-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 138384072
2,3,6-trimethyl-4a,5,7,8,8a,9-hexahydro-1H-pyrrolo[2,3-g]isoquinolin-4-one
CID 15572948

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methyl-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-tert-butyl-5-methyl-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3-one (CID 154980878) is 2-tert-butyl-5-methyl-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-tert-butyl-5-methyl-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-tert-butyl-5-methyl-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3-one is CN1CCC2CN(C(C)(C)C)C(=O)C2C1.
What is the InChIKey of 2-tert-butyl-5-methyl-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is ZCSXFWOWZKEJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-12(2,3)14-7-9-5-6-13(4)8-10(9)11(14)15/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-tert-butyl-5-methyl-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3-one?
2-tert-butyl-5-methyl-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 210.32 g/mol, XLogP of 1.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-1,3a,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 154980878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).