[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1H-pyrrol-3-yl)methanone

C12H17N3O3S — CID 131688736

IUPAC[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1H-pyrrol-3-yl)methanone
SMILESCS(=O)(=O)N1CC[C@@H]2CN(C(=O)c3cc[nH]c3)C[C@@H]21
InChIInChI=1S/C12H17N3O3S/c1-19(17,18)15-5-3-10-7-14(8-11(10)15)12(16)9-2-4-13-6-9/h2,4,6,10-11,13H,3,5,7-8H2,1H3/t10-,11+/m1/s1
InChIKeyCAPKCWLLAUYFRC-MNOVXSKESA-N
MW283.35 g/mol
LogP0.12
Rot. Bonds2

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

[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1H-pyrrol-3-yl)methanone (PubChem CID 131688736) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1H-pyrrol-3-yl)methanone
PubChem CID131688736
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1H-pyrrol-3-yl)methanone
SMILESCS(=O)(=O)N1CC[C@@H]2CN(C(=O)c3cc[nH]c3)C[C@@H]21
InChIInChI=1S/C12H17N3O3S/c1-19(17,18)15-5-3-10-7-14(8-11(10)15)12(16)9-2-4-13-6-9/h2,4,6,10-11,13H,3,5,7-8H2,1H3/t10-,11+/m1/s1
InChIKeyCAPKCWLLAUYFRC-MNOVXSKESA-N
XLogP0.12
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone
CID 131685811
(3-hydroxypiperidin-1-yl)-(1H-pyrrol-3-yl)methanone
CID 115276942
N-[4-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]phenyl]ethanesulfonamide
CID 70708027
1-(1H-pyrrole-3-carbonyl)piperidine-4-carboxylic acid
CID 82472992
azepan-1-yl(1H-pyrrol-3-yl)methanone
CID 110691126
[2-(methoxymethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(1H-pyrrol-3-yl)methanone
CID 131688880
cyclobutyl-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110803788
[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 131687182
5-(2-methoxyethyl)-2-methyl-1'-(1H-pyrrole-3-carbonyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 131696241
[(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(1-methylimidazol-4-yl)methanone
CID 110143101
1-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 130741756
[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110815355

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1H-pyrrol-3-yl)methanone?
The IUPAC name of [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1H-pyrrol-3-yl)methanone (CID 131688736) is [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1H-pyrrol-3-yl)methanone?
The canonical SMILES for [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1H-pyrrol-3-yl)methanone is CS(=O)(=O)N1CC[C@@H]2CN(C(=O)c3cc[nH]c3)C[C@@H]21.
What is the InChIKey of [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1H-pyrrol-3-yl)methanone?
The InChIKey is CAPKCWLLAUYFRC-MNOVXSKESA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-19(17,18)15-5-3-10-7-14(8-11(10)15)12(16)9-2-4-13-6-9/h2,4,6,10-11,13H,3,5,7-8H2,1H3/t10-,11+/m1/s1.
What are the key properties of [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1H-pyrrol-3-yl)methanone?
[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1H-pyrrol-3-yl)methanone has a molecular weight of 283.35 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 131688736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).