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

C16H22N2O2 — CID 66242923

IUPAC1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-hydroxyphenyl)ethanone
SMILESCC1(C)C2CNCC2CN1C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C16H22N2O2/c1-16(2)14-9-17-8-12(14)10-18(16)15(20)7-11-3-5-13(19)6-4-11/h3-6,12,14,17,19H,7-10H2,1-2H3
InChIKeyYSUZXANQULBHEC-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.39
Rot. Bonds2

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

1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-hydroxyphenyl)ethanone (PubChem CID 66242923) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-hydroxyphenyl)ethanone
PubChem CID66242923
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-hydroxyphenyl)ethanone
SMILESCC1(C)C2CNCC2CN1C(=O)Cc1ccc(O)cc1
InChIInChI=1S/C16H22N2O2/c1-16(2)14-9-17-8-12(14)10-18(16)15(20)7-11-3-5-13(19)6-4-11/h3-6,12,14,17,19H,7-10H2,1-2H3
InChIKeyYSUZXANQULBHEC-UHFFFAOYSA-N
XLogP1.39
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-hydroxyphenyl)ethanone?
The IUPAC name of 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-hydroxyphenyl)ethanone (CID 66242923) is 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-hydroxyphenyl)ethanone is CC1(C)C2CNCC2CN1C(=O)Cc1ccc(O)cc1.
What is the InChIKey of 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-hydroxyphenyl)ethanone?
The InChIKey is YSUZXANQULBHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-16(2)14-9-17-8-12(14)10-18(16)15(20)7-11-3-5-13(19)6-4-11/h3-6,12,14,17,19H,7-10H2,1-2H3.
What are the key properties of 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-hydroxyphenyl)ethanone?
1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-hydroxyphenyl)ethanone has a molecular weight of 274.36 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 66242923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).