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

C16H22N2O — CID 66243746

IUPAC1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenylethanone
SMILESCC1(C)C2CNCC2CN1C(=O)Cc1ccccc1
InChIInChI=1S/C16H22N2O/c1-16(2)14-10-17-9-13(14)11-18(16)15(19)8-12-6-4-3-5-7-12/h3-7,13-14,17H,8-11H2,1-2H3
InChIKeyAFBRWJOPAUXAPA-UHFFFAOYSA-N
MW258.37 g/mol
LogP1.69
Rot. Bonds2

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

1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenylethanone (PubChem CID 66243746) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenylethanone
PubChem CID66243746
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenylethanone
SMILESCC1(C)C2CNCC2CN1C(=O)Cc1ccccc1
InChIInChI=1S/C16H22N2O/c1-16(2)14-10-17-9-13(14)11-18(16)15(19)8-12-6-4-3-5-7-12/h3-7,13-14,17H,8-11H2,1-2H3
InChIKeyAFBRWJOPAUXAPA-UHFFFAOYSA-N
XLogP1.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-hydroxyphenyl)ethanone
CID 66242923
(2,6-dihydroxyphenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 107690357
(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(1,2-oxazol-5-yl)methanone
CID 66242939
2,3-dihydro-1-benzofuran-3-yl-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 66244794
5-[(2-ethylphenyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66209948
(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(4-methylsulfanylphenyl)methanone
CID 79217560
1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(3-ethoxycyclobutyl)ethanone
CID 103165034
(3-chlorothiophen-2-yl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 80642610
1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-methylpentan-1-one
CID 66242522
(2-bromo-5-methylphenyl)-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 81112272
(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(2-methoxy-5-methylphenyl)methanone
CID 66243975
1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-3-(oxolan-2-yl)propan-1-one
CID 66244385

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-phenylethanone?
The IUPAC name of 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenylethanone (CID 66243746) is 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenylethanone.
What is the SMILES notation for 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenylethanone?
The canonical SMILES for 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenylethanone is CC1(C)C2CNCC2CN1C(=O)Cc1ccccc1.
What is the InChIKey of 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenylethanone?
The InChIKey is AFBRWJOPAUXAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-16(2)14-10-17-9-13(14)11-18(16)15(19)8-12-6-4-3-5-7-12/h3-7,13-14,17H,8-11H2,1-2H3.
What are the key properties of 1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenylethanone?
1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenylethanone has a molecular weight of 258.37 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 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-phenylethanone is sourced from PubChem (CID 66243746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).