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

C13H19N3O4S — CID 131680478

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)-(5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCC2CN(S(C)(=O)=O)CC21
InChIInChI=1S/C13H19N3O4S/c1-8-12(9(2)20-14-8)13(17)16-5-4-10-6-15(7-11(10)16)21(3,18)19/h10-11H,4-7H2,1-3H3
InChIKeyWJYQJUXPGNGZST-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.40
Rot. Bonds2

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

(3,5-dimethyl-1,2-oxazol-4-yl)-(5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methanone (PubChem CID 131680478) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)-(5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)-(5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methanone
PubChem CID131680478
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)-(5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methanone
SMILESCc1noc(C)c1C(=O)N1CCC2CN(S(C)(=O)=O)CC21
InChIInChI=1S/C13H19N3O4S/c1-8-12(9(2)20-14-8)13(17)16-5-4-10-6-15(7-11(10)16)21(3,18)19/h10-11H,4-7H2,1-3H3
InChIKeyWJYQJUXPGNGZST-UHFFFAOYSA-N
XLogP0.40
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(5-methylfuran-2-yl)methanone
CID 155870511
(2R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 28777862
1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-methylpiperidine-2-carboxylic acid
CID 114421096
(3,5-dimethyl-1,2-oxazol-4-yl)-(3-hydroxyazetidin-1-yl)methanone
CID 63105652
[(4aS,7aS)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-ethyl-5-methyl-1,2-oxazol-4-yl)methanone
CID 167796514
methyl 1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidine-2-carboxylate
CID 115280024
(3,5-dimethyl-1,2-oxazol-4-yl)-[(3R,4S)-3-methyl-4-morpholin-4-ylpyrrolidin-1-yl]methanone
CID 95780593
(2S,4S)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 28778304
(3,5-dimethyl-1,2-oxazol-4-yl)-[(3S)-3-(4-methylsulfonyl-1H-pyrazol-5-yl)morpholin-4-yl]methanone
CID 124955011
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 91910350
2-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)morpholin-3-yl]acetic acid
CID 56905000
(3,5-dimethyl-1,2-oxazol-4-yl)-[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 95734524

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-(5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methanone?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-(5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methanone (CID 131680478) is (3,5-dimethyl-1,2-oxazol-4-yl)-(5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methanone.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)-(5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methanone?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)-(5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methanone is Cc1noc(C)c1C(=O)N1CCC2CN(S(C)(=O)=O)CC21.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)-(5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methanone?
The InChIKey is WJYQJUXPGNGZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-8-12(9(2)20-14-8)13(17)16-5-4-10-6-15(7-11(10)16)21(3,18)19/h10-11H,4-7H2,1-3H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)-(5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methanone?
(3,5-dimethyl-1,2-oxazol-4-yl)-(5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methanone has a molecular weight of 313.38 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)-(5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methanone is sourced from PubChem (CID 131680478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).