1-benzylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one

C13H16N2O3S — CID 131652548

IUPAC1-benzylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
SMILESO=C1CC2C(CCN2S(=O)(=O)Cc2ccccc2)N1
InChIInChI=1S/C13H16N2O3S/c16-13-8-12-11(14-13)6-7-15(12)19(17,18)9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,14,16)
InChIKeyCOBQPTUZQUVLEJ-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.48
Rot. Bonds3

About 1-benzylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one

1-benzylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one (PubChem CID 131652548) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-benzylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name1-benzylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
PubChem CID131652548
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name1-benzylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
SMILESO=C1CC2C(CCN2S(=O)(=O)Cc2ccccc2)N1
InChIInChI=1S/C13H16N2O3S/c16-13-8-12-11(14-13)6-7-15(12)19(17,18)9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,14,16)
InChIKeyCOBQPTUZQUVLEJ-UHFFFAOYSA-N
XLogP0.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-phenylacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 131650972
1-(3-phenylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 134074365
1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680755
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
1-benzylsulfonyl-2-propan-2-ylaziridine
CID 175123088
1-benzylsulfonylazepan-2-amine
CID 64560148
(3aS,6aS)-5-[2-(4-benzylpiperazin-1-yl)ethyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 171906519
(3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
CID 84819083
(2R)-1-benzylsulfonyl-2-(2-chlorophenyl)azepane
CID 95079061
5-(1-benzylsulfonylpyrrolidin-2-yl)-4-methyl-1H-pyrazole
CID 110257003
(4aS,7aS)-3-benzyl-5-methylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163121375
1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid
CID 114427399

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of 1-benzylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one (CID 131652548) is 1-benzylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for 1-benzylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for 1-benzylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one is O=C1CC2C(CCN2S(=O)(=O)Cc2ccccc2)N1.
What is the InChIKey of 1-benzylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is COBQPTUZQUVLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c16-13-8-12-11(14-13)6-7-15(12)19(17,18)9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,14,16).
What are the key properties of 1-benzylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
1-benzylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 280.35 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 131652548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).