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

C9H17ClN2O2 — CID 154918047

IUPAC1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride
SMILESCC(=O)N1CC2CNCC2(CO)C1.Cl
InChIInChI=1S/C9H16N2O2.ClH/c1-7(13)11-3-8-2-10-4-9(8,5-11)6-12;/h8,10,12H,2-6H2,1H3;1H
InChIKeyIEOSNMJUCIYYHM-UHFFFAOYSA-N
MW220.70 g/mol
LogP-0.53
Rot. Bonds1

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

1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride (PubChem CID 154918047) has the molecular formula C9H17ClN2O2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride
PubChem CID154918047
Molecular FormulaC9H17ClN2O2
Molecular Weight220.70 g/mol
Exact Mass220.10
IUPAC Name1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride
SMILESCC(=O)N1CC2CNCC2(CO)C1.Cl
InChIInChI=1S/C9H16N2O2.ClH/c1-7(13)11-3-8-2-10-4-9(8,5-11)6-12;/h8,10,12H,2-6H2,1H3;1H
InChIKeyIEOSNMJUCIYYHM-UHFFFAOYSA-N
XLogP-0.53
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 5-0.53
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;hydrochloride?
The IUPAC name of 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride (CID 154918047) is 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride is CC(=O)N1CC2CNCC2(CO)C1.Cl.
What is the InChIKey of 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride?
The InChIKey is IEOSNMJUCIYYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2.ClH/c1-7(13)11-3-8-2-10-4-9(8,5-11)6-12;/h8,10,12H,2-6H2,1H3;1H.
What are the key properties of 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride?
1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;hydrochloride has a molecular weight of 220.70 g/mol, XLogP of -0.53, 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;hydrochloride is sourced from PubChem (CID 154918047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).