4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride

C10H19ClN2O3S — CID 140994862

IUPAC4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride
SMILESCCCC1C(=O)N(S(C)(=O)=O)C2CCNC12.Cl
InChIInChI=1S/C10H18N2O3S.ClH/c1-3-4-7-9-8(5-6-11-9)12(10(7)13)16(2,14)15;/h7-9,11H,3-6H2,1-2H3;1H
InChIKeyJLMNOUMIDRZQFN-UHFFFAOYSA-N
MW282.79 g/mol
LogP0.36
Rot. Bonds3

About 4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride

4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride (PubChem CID 140994862) has the molecular formula C10H19ClN2O3S and a molecular weight of 282.79 g/mol. Its IUPAC name is 4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride.

Molecular Properties

Compound Name4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride
PubChem CID140994862
Molecular FormulaC10H19ClN2O3S
Molecular Weight282.79 g/mol
Exact Mass282.08
IUPAC Name4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride
SMILESCCCC1C(=O)N(S(C)(=O)=O)C2CCNC12.Cl
InChIInChI=1S/C10H18N2O3S.ClH/c1-3-4-7-9-8(5-6-11-9)12(10(7)13)16(2,14)15;/h7-9,11H,3-6H2,1-2H3;1H
InChIKeyJLMNOUMIDRZQFN-UHFFFAOYSA-N
XLogP0.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.79
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The IUPAC name of 4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride (CID 140994862) is 4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride.
What is the SMILES notation for 4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The canonical SMILES for 4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride is CCCC1C(=O)N(S(C)(=O)=O)C2CCNC12.Cl.
What is the InChIKey of 4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
The InChIKey is JLMNOUMIDRZQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S.ClH/c1-3-4-7-9-8(5-6-11-9)12(10(7)13)16(2,14)15;/h7-9,11H,3-6H2,1-2H3;1H.
What are the key properties of 4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride?
4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride has a molecular weight of 282.79 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride is sourced from PubChem (CID 140994862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).