1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone

C9H16N2O2 — CID 137336586

IUPAC1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESCC(=O)N1CC2CNCC2(CO)C1
InChIInChI=1S/C9H16N2O2/c1-7(13)11-3-8-2-10-4-9(8,5-11)6-12/h8,10,12H,2-6H2,1H3
InChIKeyGFKRCUNGVWSUJM-UHFFFAOYSA-N
MW184.24 g/mol
LogP-0.95
Rot. Bonds1

About 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone

1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (PubChem CID 137336586) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
PubChem CID137336586
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
SMILESCC(=O)N1CC2CNCC2(CO)C1
InChIInChI=1S/C9H16N2O2/c1-7(13)11-3-8-2-10-4-9(8,5-11)6-12/h8,10,12H,2-6H2,1H3
InChIKeyGFKRCUNGVWSUJM-UHFFFAOYSA-N
XLogP-0.95
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The IUPAC name of 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone (CID 137336586) is 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone.
What is the SMILES notation for 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The canonical SMILES for 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is CC(=O)N1CC2CNCC2(CO)C1.
What is the InChIKey of 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
The InChIKey is GFKRCUNGVWSUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-7(13)11-3-8-2-10-4-9(8,5-11)6-12/h8,10,12H,2-6H2,1H3.
What are the key properties of 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone?
1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone has a molecular weight of 184.24 g/mol, XLogP of -0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone is sourced from PubChem (CID 137336586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).