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

C12H23ClN2O3 — CID 154917030

IUPAC1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;hydrochloride
SMILESCCOCCC(=O)N1CC2CNCC2(CO)C1.Cl
InChIInChI=1S/C12H22N2O3.ClH/c1-2-17-4-3-11(16)14-6-10-5-13-7-12(10,8-14)9-15;/h10,13,15H,2-9H2,1H3;1H
InChIKeyODPXUNYPQUPYRY-UHFFFAOYSA-N
MW278.78 g/mol
LogP-0.12
Rot. Bonds5

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

1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;hydrochloride (PubChem CID 154917030) has the molecular formula C12H23ClN2O3 and a molecular weight of 278.78 g/mol. Its IUPAC name is 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;hydrochloride
PubChem CID154917030
Molecular FormulaC12H23ClN2O3
Molecular Weight278.78 g/mol
Exact Mass278.14
IUPAC Name1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;hydrochloride
SMILESCCOCCC(=O)N1CC2CNCC2(CO)C1.Cl
InChIInChI=1S/C12H22N2O3.ClH/c1-2-17-4-3-11(16)14-6-10-5-13-7-12(10,8-14)9-15;/h10,13,15H,2-9H2,1H3;1H
InChIKeyODPXUNYPQUPYRY-UHFFFAOYSA-N
XLogP-0.12
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-3-ethoxypropan-1-one;hydrochloride?
The IUPAC name of 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;hydrochloride (CID 154917030) is 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;hydrochloride.
What is the SMILES notation for 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;hydrochloride?
The canonical SMILES for 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;hydrochloride is CCOCCC(=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]-3-ethoxypropan-1-one;hydrochloride?
The InChIKey is ODPXUNYPQUPYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3.ClH/c1-2-17-4-3-11(16)14-6-10-5-13-7-12(10,8-14)9-15;/h10,13,15H,2-9H2,1H3;1H.
What are the key properties of 1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;hydrochloride?
1-[3a-(hydroxymethyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-ethoxypropan-1-one;hydrochloride has a molecular weight of 278.78 g/mol, XLogP of -0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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]-3-ethoxypropan-1-one;hydrochloride is sourced from PubChem (CID 154917030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).