(4aS,7aR)-6-methyl-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one

C8H14N2O — CID 122163742

IUPAC(4aS,7aR)-6-methyl-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one
SMILESCN1C[C@@H]2NCCC[C@@H]2C1=O
InChIInChI=1S/C8H14N2O/c1-10-5-7-6(8(10)11)3-2-4-9-7/h6-7,9H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyUOYAAMWAJPWIIL-BQBZGAKWSA-N
MW154.21 g/mol
LogP-0.17
Rot. Bonds

About (4aS,7aR)-6-methyl-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one

(4aS,7aR)-6-methyl-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 122163742) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is (4aS,7aR)-6-methyl-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aS,7aR)-6-methyl-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID122163742
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name(4aS,7aR)-6-methyl-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one
SMILESCN1C[C@@H]2NCCC[C@@H]2C1=O
InChIInChI=1S/C8H14N2O/c1-10-5-7-6(8(10)11)3-2-4-9-7/h6-7,9H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyUOYAAMWAJPWIIL-BQBZGAKWSA-N
XLogP-0.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-6-methyl-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aS,7aR)-6-methyl-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one (CID 122163742) is (4aS,7aR)-6-methyl-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aS,7aR)-6-methyl-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aS,7aR)-6-methyl-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one is CN1C[C@@H]2NCCC[C@@H]2C1=O.
What is the InChIKey of (4aS,7aR)-6-methyl-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is UOYAAMWAJPWIIL-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H14N2O/c1-10-5-7-6(8(10)11)3-2-4-9-7/h6-7,9H,2-5H2,1H3/t6-,7-/m0/s1.
What are the key properties of (4aS,7aR)-6-methyl-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one?
(4aS,7aR)-6-methyl-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 154.21 g/mol, XLogP of -0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-6-methyl-2,3,4,4a,7,7a-hexahydro-1H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 122163742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).