1-(3a-hydroxy-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone

C9H16N2O2 — CID 170730118

IUPAC1-(3a-hydroxy-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
SMILESCC(=O)N1CC2CN(C)CC2(O)C1
InChIInChI=1S/C9H16N2O2/c1-7(12)11-4-8-3-10(2)5-9(8,13)6-11/h8,13H,3-6H2,1-2H3
InChIKeyJLEGEEVBGXBMQQ-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.86
Rot. Bonds

About 1-(3a-hydroxy-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone

1-(3a-hydroxy-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone (PubChem CID 170730118) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-(3a-hydroxy-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3a-hydroxy-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
PubChem CID170730118
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name1-(3a-hydroxy-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
SMILESCC(=O)N1CC2CN(C)CC2(O)C1
InChIInChI=1S/C9H16N2O2/c1-7(12)11-4-8-3-10(2)5-9(8,13)6-11/h8,13H,3-6H2,1-2H3
InChIKeyJLEGEEVBGXBMQQ-UHFFFAOYSA-N
XLogP-0.86
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3a-hydroxy-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
The IUPAC name of 1-(3a-hydroxy-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone (CID 170730118) is 1-(3a-hydroxy-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone.
What is the SMILES notation for 1-(3a-hydroxy-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
The canonical SMILES for 1-(3a-hydroxy-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone is CC(=O)N1CC2CN(C)CC2(O)C1.
What is the InChIKey of 1-(3a-hydroxy-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
The InChIKey is JLEGEEVBGXBMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-7(12)11-4-8-3-10(2)5-9(8,13)6-11/h8,13H,3-6H2,1-2H3.
What are the key properties of 1-(3a-hydroxy-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone?
1-(3a-hydroxy-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone has a molecular weight of 184.24 g/mol, XLogP of -0.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a-hydroxy-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone is sourced from PubChem (CID 170730118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).