2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(piperidin-1-yl)methanone

C12H21N3O — CID 79155027

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(piperidin-1-yl)methanone
SMILESO=C(N1CCCCC1)N1CC2CNCC2C1
InChIInChI=1S/C12H21N3O/c16-12(14-4-2-1-3-5-14)15-8-10-6-13-7-11(10)9-15/h10-11,13H,1-9H2
InChIKeyQLZJUIFBGYLTNA-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.74
Rot. Bonds

About 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(piperidin-1-yl)methanone

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(piperidin-1-yl)methanone (PubChem CID 79155027) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(piperidin-1-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(piperidin-1-yl)methanone
PubChem CID79155027
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(piperidin-1-yl)methanone
SMILESO=C(N1CCCCC1)N1CC2CNCC2C1
InChIInChI=1S/C12H21N3O/c16-12(14-4-2-1-3-5-14)15-8-10-6-13-7-11(10)9-15/h10-11,13H,1-9H2
InChIKeyQLZJUIFBGYLTNA-UHFFFAOYSA-N
XLogP0.74
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,7-diazabicyclo[3.3.1]nonan-3-yl(piperidin-1-yl)methanone
CID 54036379
azepan-1-yl-[4-(azetidin-3-yl)piperazin-1-yl]methanone
CID 79152124
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl(azepan-1-yl)methanone
CID 102680616
(3,4-dihydroxypyrrolidin-1-yl)-pyrrolidin-1-ylmethanone
CID 106668555
(2,6-dimethylpiperazin-1-yl)-piperidin-1-ylmethanone
CID 79155469
3,8-diazabicyclo[3.2.1]octan-8-yl(piperidin-1-yl)methanone
CID 175882005
azepan-1-yl(piperazin-1-yl)methanone;hydrochloride
CID 2992287
1-[3-(azetidin-3-yl)piperidin-1-yl]ethanone
CID 166469294
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride
CID 119032040
(3,4-dimethoxypyrrolidin-1-yl)-piperidin-1-ylmethanone
CID 103532063
azepan-1-yl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 79151943
[(3S)-3-methylpiperazin-1-yl]-piperidin-1-ylmethanone
CID 104976372

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(piperidin-1-yl)methanone?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(piperidin-1-yl)methanone (CID 79155027) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(piperidin-1-yl)methanone.
What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(piperidin-1-yl)methanone?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(piperidin-1-yl)methanone is O=C(N1CCCCC1)N1CC2CNCC2C1.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(piperidin-1-yl)methanone?
The InChIKey is QLZJUIFBGYLTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c16-12(14-4-2-1-3-5-14)15-8-10-6-13-7-11(10)9-15/h10-11,13H,1-9H2.
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(piperidin-1-yl)methanone?
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(piperidin-1-yl)methanone has a molecular weight of 223.32 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(piperidin-1-yl)methanone is sourced from PubChem (CID 79155027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).