(3aR,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C13H19N3O4S — CID 138381014

IUPAC(3aR,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCc1noc(C)c1S(=O)(=O)N1C[C@H]2CCN(C)C(=O)[C@H]2C1
InChIInChI=1S/C13H19N3O4S/c1-8-12(9(2)20-14-8)21(18,19)16-6-10-4-5-15(3)13(17)11(10)7-16/h10-11H,4-7H2,1-3H3/t10-,11+/m1/s1
InChIKeyNIJAVGLZFOVICA-MNOVXSKESA-N
MW313.38 g/mol
LogP0.39
Rot. Bonds2

About (3aR,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

(3aR,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 138381014) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is (3aR,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name(3aR,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID138381014
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name(3aR,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESCc1noc(C)c1S(=O)(=O)N1C[C@H]2CCN(C)C(=O)[C@H]2C1
InChIInChI=1S/C13H19N3O4S/c1-8-12(9(2)20-14-8)21(18,19)16-6-10-4-5-15(3)13(17)11(10)7-16/h10-11H,4-7H2,1-3H3/t10-,11+/m1/s1
InChIKeyNIJAVGLZFOVICA-MNOVXSKESA-N
XLogP0.39
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 ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]sulfonyl]-3,5-dimethyl-1,2-oxazole
CID 11926625
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-amine
CID 65245066
(3aS,6aS)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 146040551
1-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]ethanone
CID 63846405
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidine-3-carboxylic acid
CID 62707263
4-[3-(chloromethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 63401014
3,5-dimethyl-4-(1,3-oxazolidin-3-ylsulfonyl)-1,2-oxazole
CID 110740099
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methanol
CID 39373161
3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidin-3-yl]-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 91921513
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-methylpiperidin-3-amine;hydrochloride
CID 120714917
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-3-yl]methanol
CID 5185428
O-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidin-4-yl]methyl]hydroxylamine
CID 39392885

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of (3aR,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 138381014) is (3aR,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for (3aR,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for (3aR,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is Cc1noc(C)c1S(=O)(=O)N1C[C@H]2CCN(C)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is NIJAVGLZFOVICA-MNOVXSKESA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-8-12(9(2)20-14-8)21(18,19)16-6-10-4-5-15(3)13(17)11(10)7-16/h10-11H,4-7H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of (3aR,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
(3aR,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 313.38 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 138381014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).