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

C12H17N3O2 — CID 66242939

IUPAC(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(1,2-oxazol-5-yl)methanone
SMILESCC1(C)C2CNCC2CN1C(=O)c1ccno1
InChIInChI=1S/C12H17N3O2/c1-12(2)9-6-13-5-8(9)7-15(12)11(16)10-3-4-14-17-10/h3-4,8-9,13H,5-7H2,1-2H3
InChIKeyRKFMAYOPGKFDSP-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.74
Rot. Bonds1

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

(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(1,2-oxazol-5-yl)methanone (PubChem CID 66242939) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(1,2-oxazol-5-yl)methanone
PubChem CID66242939
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(1,2-oxazol-5-yl)methanone
SMILESCC1(C)C2CNCC2CN1C(=O)c1ccno1
InChIInChI=1S/C12H17N3O2/c1-12(2)9-6-13-5-8(9)7-15(12)11(16)10-3-4-14-17-10/h3-4,8-9,13H,5-7H2,1-2H3
InChIKeyRKFMAYOPGKFDSP-UHFFFAOYSA-N
XLogP0.74
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.74
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)-(1,2-oxazol-5-yl)methanone?
The IUPAC name of (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(1,2-oxazol-5-yl)methanone (CID 66242939) is (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(1,2-oxazol-5-yl)methanone.
What is the SMILES notation for (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(1,2-oxazol-5-yl)methanone?
The canonical SMILES for (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(1,2-oxazol-5-yl)methanone is CC1(C)C2CNCC2CN1C(=O)c1ccno1.
What is the InChIKey of (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(1,2-oxazol-5-yl)methanone?
The InChIKey is RKFMAYOPGKFDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-12(2)9-6-13-5-8(9)7-15(12)11(16)10-3-4-14-17-10/h3-4,8-9,13H,5-7H2,1-2H3.
What are the key properties of (4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(1,2-oxazol-5-yl)methanone?
(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(1,2-oxazol-5-yl)methanone has a molecular weight of 235.29 g/mol, XLogP of 0.74, 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)-(1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 66242939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).