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

C10H20Cl2N2O3S — CID 141009121

IUPAC4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;dihydrochloride
SMILESCCCC1C(=O)N(S(C)(=O)=O)C2CCNC12.Cl.Cl
InChIInChI=1S/C10H18N2O3S.2ClH/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;2*1H
InChIKeyDIFKUKPFXUWTFH-UHFFFAOYSA-N
MW319.25 g/mol
LogP0.78
Rot. Bonds3

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

4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;dihydrochloride (PubChem CID 141009121) has the molecular formula C10H20Cl2N2O3S and a molecular weight of 319.25 g/mol. Its IUPAC name is 4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;dihydrochloride.

Molecular Properties

Compound Name4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;dihydrochloride
PubChem CID141009121
Molecular FormulaC10H20Cl2N2O3S
Molecular Weight319.25 g/mol
Exact Mass318.06
IUPAC Name4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;dihydrochloride
SMILESCCCC1C(=O)N(S(C)(=O)=O)C2CCNC12.Cl.Cl
InChIInChI=1S/C10H18N2O3S.2ClH/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;2*1H
InChIKeyDIFKUKPFXUWTFH-UHFFFAOYSA-N
XLogP0.78
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;hydrochloride
CID 140994862
6-methyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 20645487
(6S,6aS)-6-methyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 59954843
(3aS,6R,6aR)-6-cyclopropyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 18395845
(3aS,6R,6aR)-4-methylsulfonyl-6-propyl-1-(4-pyrrolidin-1-ylbutanoyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochloride
CID 18395803
4-(6-piperidin-1-ylhexanoyl)-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 70094762
(3aS,6R,6aR)-1-but-2-enoyl-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 54323399
(3R,3aS,6aR)-1-methylsulfonyl-5-(4-piperidin-1-ylbut-2-enoyl)-3-propyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-b]pyrrol-2-one;hydrochloride
CID 70083250
(3aS,6R,6aR)-1-[10-(azetidin-1-yl)decanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 18395691
(3aS,6R,6aR)-1-[6-(azetidin-1-yl)hexanoyl]-4-methylsulfonyl-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 18395910
2-ethyl-4-oxo-3-propylazetidine-1-sulfonyl chloride
CID 166669613
ethyl 4-(4-methylsulfonyl-5-oxo-6-propyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-4-oxobut-2-enoate
CID 54432169

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;dihydrochloride?
The IUPAC name of 4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;dihydrochloride (CID 141009121) is 4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;dihydrochloride.
What is the SMILES notation for 4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;dihydrochloride?
The canonical SMILES for 4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;dihydrochloride is CCCC1C(=O)N(S(C)(=O)=O)C2CCNC12.Cl.Cl.
What is the InChIKey of 4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;dihydrochloride?
The InChIKey is DIFKUKPFXUWTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S.2ClH/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;2*1H.
What are the key properties of 4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;dihydrochloride?
4-methylsulfonyl-6-propyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one;dihydrochloride has a molecular weight of 319.25 g/mol, XLogP of 0.78, 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;dihydrochloride is sourced from PubChem (CID 141009121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).