[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(1,3-benzodioxol-5-yl)methanone

C15H18N2O5S — CID 97459065

IUPAC[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESCS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N2O5S/c1-23(19,20)17-7-5-11-12(17)4-6-16(11)15(18)10-2-3-13-14(8-10)22-9-21-13/h2-3,8,11-12H,4-7,9H2,1H3/t11-,12+/m1/s1
InChIKeyJKZPBOLZVYSTPH-NEPJUHHUSA-N
MW338.39 g/mol
LogP0.66
Rot. Bonds2

About [(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(1,3-benzodioxol-5-yl)methanone

[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 97459065) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is [(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID97459065
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESCS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H18N2O5S/c1-23(19,20)17-7-5-11-12(17)4-6-16(11)15(18)10-2-3-13-14(8-10)22-9-21-13/h2-3,8,11-12H,4-7,9H2,1H3/t11-,12+/m1/s1
InChIKeyJKZPBOLZVYSTPH-NEPJUHHUSA-N
XLogP0.66
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(1,3-benzodioxol-5-yl)methanone with MolForge

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Related Compounds

1,3-benzodioxol-5-yl-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 91921413
1,3-benzodioxol-5-yl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 110473360
[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 110394905
N-(1-methylsulfonylpyrrolidin-3-yl)-1,3-benzodioxole-5-carboxamide
CID 110866984
N-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 51079196
1-[2-(1,3-benzodioxole-5-carbonyl)pyrrolidin-1-yl]ethanone
CID 82121597
1,3-benzodioxol-5-yl-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81465868
1,3-benzodioxol-5-yl-(4-methylazepan-1-yl)methanone
CID 84582371
1,3-benzodioxol-5-yl-[2-(2-methylsulfonylbenzoyl)pyrazolidin-1-yl]methanone
CID 3747885
3-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]-methylamino]propanoic acid
CID 119233054
1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone
CID 64980042
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(1,3-benzodioxol-5-yl)methanone (CID 97459065) is [(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(1,3-benzodioxol-5-yl)methanone is CS(=O)(=O)N1CC[C@@H]2[C@@H]1CCN2C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is JKZPBOLZVYSTPH-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H18N2O5S/c1-23(19,20)17-7-5-11-12(17)4-6-16(11)15(18)10-2-3-13-14(8-10)22-9-21-13/h2-3,8,11-12H,4-7,9H2,1H3/t11-,12+/m1/s1.
What are the key properties of [(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(1,3-benzodioxol-5-yl)methanone?
[(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 338.39 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-4-methylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 97459065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).