1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride

C13H25ClN2O3S — CID 120660164

IUPAC1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride
SMILESCC(C)CS(=O)(=O)CCC(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C13H24N2O3S.ClH/c1-10(2)9-19(17,18)4-3-13(16)15-7-11-5-14-6-12(11)8-15;/h10-12,14H,3-9H2,1-2H3;1H/t11-,12+;
InChIKeyMKQOAIUIQABWDV-IWKKHLOMSA-N
MW324.87 g/mol
LogP0.55
Rot. Bonds5

About 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride (PubChem CID 120660164) has the molecular formula C13H25ClN2O3S and a molecular weight of 324.87 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride
PubChem CID120660164
Molecular FormulaC13H25ClN2O3S
Molecular Weight324.87 g/mol
Exact Mass324.13
IUPAC Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride
SMILESCC(C)CS(=O)(=O)CCC(=O)N1C[C@H]2CNC[C@H]2C1.Cl
InChIInChI=1S/C13H24N2O3S.ClH/c1-10(2)9-19(17,18)4-3-13(16)15-7-11-5-14-6-12(11)8-15;/h10-12,14H,3-9H2,1-2H3;1H/t11-,12+;
InChIKeyMKQOAIUIQABWDV-IWKKHLOMSA-N
XLogP0.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.87
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride with MolForge

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Related Compounds

1-[(1R,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(2-methylpropylsulfonyl)propan-1-one
CID 98187750
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(4-methylpentan-2-yloxy)propan-1-one;hydrochloride
CID 120659422
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride
CID 119645502
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-ethyl-4-methylpentan-1-one;hydrochloride
CID 120658559
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride
CID 120659592
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-propoxypropan-1-one
CID 66212186
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3,3-dimethylbutan-1-one
CID 66211596
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride
CID 119032040
1-[3-(2-methylpropylsulfonyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119355675
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N,N-diethyl-5-oxopentanamide
CID 120659532
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one
CID 120658262
3-(2-methylpropylsulfonyl)-1-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95736560

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride?
The IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride (CID 120660164) is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride is CC(C)CS(=O)(=O)CCC(=O)N1C[C@H]2CNC[C@H]2C1.Cl.
What is the InChIKey of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride?
The InChIKey is MKQOAIUIQABWDV-IWKKHLOMSA-N. The full InChI is InChI=1S/C13H24N2O3S.ClH/c1-10(2)9-19(17,18)4-3-13(16)15-7-11-5-14-6-12(11)8-15;/h10-12,14H,3-9H2,1-2H3;1H/t11-,12+;.
What are the key properties of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride?
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride has a molecular weight of 324.87 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-methylpropylsulfonyl)propan-1-one;hydrochloride is sourced from PubChem (CID 120660164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).