3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonylmethyl]-5-methyl-1,2-oxazole

C13H21N3O3S — CID 66243152

IUPAC3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonylmethyl]-5-methyl-1,2-oxazole
SMILESCc1cc(CS(=O)(=O)N2CC3CNCC3C2(C)C)no1
InChIInChI=1S/C13H21N3O3S/c1-9-4-11(15-19-9)8-20(17,18)16-7-10-5-14-6-12(10)13(16,2)3/h4,10,12,14H,5-8H2,1-3H3
InChIKeyCWZNCOLVCFLSBZ-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.74
Rot. Bonds3

About 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonylmethyl]-5-methyl-1,2-oxazole

3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonylmethyl]-5-methyl-1,2-oxazole (PubChem CID 66243152) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonylmethyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonylmethyl]-5-methyl-1,2-oxazole
PubChem CID66243152
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonylmethyl]-5-methyl-1,2-oxazole
SMILESCc1cc(CS(=O)(=O)N2CC3CNCC3C2(C)C)no1
InChIInChI=1S/C13H21N3O3S/c1-9-4-11(15-19-9)8-20(17,18)16-7-10-5-14-6-12(10)13(16,2)3/h4,10,12,14H,5-8H2,1-3H3
InChIKeyCWZNCOLVCFLSBZ-UHFFFAOYSA-N
XLogP0.74
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonylmethyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonylmethyl]-5-methyl-1,2-oxazole (CID 66243152) is 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonylmethyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonylmethyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonylmethyl]-5-methyl-1,2-oxazole is Cc1cc(CS(=O)(=O)N2CC3CNCC3C2(C)C)no1.
What is the InChIKey of 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonylmethyl]-5-methyl-1,2-oxazole?
The InChIKey is CWZNCOLVCFLSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-9-4-11(15-19-9)8-20(17,18)16-7-10-5-14-6-12(10)13(16,2)3/h4,10,12,14H,5-8H2,1-3H3.
What are the key properties of 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonylmethyl]-5-methyl-1,2-oxazole?
3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonylmethyl]-5-methyl-1,2-oxazole has a molecular weight of 299.40 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)sulfonylmethyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 66243152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).