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

C13H19N3O2 — CID 66244181

IUPAC(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(5-methyl-1,2-oxazol-4-yl)methanone
SMILESCc1oncc1C(=O)N1CC2CNCC2C1(C)C
InChIInChI=1S/C13H19N3O2/c1-8-10(5-15-18-8)12(17)16-7-9-4-14-6-11(9)13(16,2)3/h5,9,11,14H,4,6-7H2,1-3H3
InChIKeyFFMBHIKVCKGFIO-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.05
Rot. Bonds1

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

(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(5-methyl-1,2-oxazol-4-yl)methanone (PubChem CID 66244181) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(5-methyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(5-methyl-1,2-oxazol-4-yl)methanone
PubChem CID66244181
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(5-methyl-1,2-oxazol-4-yl)methanone
SMILESCc1oncc1C(=O)N1CC2CNCC2C1(C)C
InChIInChI=1S/C13H19N3O2/c1-8-10(5-15-18-8)12(17)16-7-9-4-14-6-11(9)13(16,2)3/h5,9,11,14H,4,6-7H2,1-3H3
InChIKeyFFMBHIKVCKGFIO-UHFFFAOYSA-N
XLogP1.05
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(5-methyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(5-methyl-1,2-oxazol-4-yl)methanone (CID 66244181) is (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(5-methyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(5-methyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(5-methyl-1,2-oxazol-4-yl)methanone is Cc1oncc1C(=O)N1CC2CNCC2C1(C)C.
What is the InChIKey of (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(5-methyl-1,2-oxazol-4-yl)methanone?
The InChIKey is FFMBHIKVCKGFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-8-10(5-15-18-8)12(17)16-7-9-4-14-6-11(9)13(16,2)3/h5,9,11,14H,4,6-7H2,1-3H3.
What are the key properties of (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(5-methyl-1,2-oxazol-4-yl)methanone?
(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(5-methyl-1,2-oxazol-4-yl)methanone has a molecular weight of 249.31 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(5-methyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 66244181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).