5-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C16H22N2O2 — CID 66243529

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O2/c1-16(2)13-7-17-6-12(13)9-18(16)8-11-3-4-14-15(5-11)20-10-19-14/h3-5,12-13,17H,6-10H2,1-2H3
InChIKeyQIFOVOKKNVUTJT-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.85
Rot. Bonds2

About 5-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 66243529) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID66243529
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O2/c1-16(2)13-7-17-6-12(13)9-18(16)8-11-3-4-14-15(5-11)20-10-19-14/h3-5,12-13,17H,6-10H2,1-2H3
InChIKeyQIFOVOKKNVUTJT-UHFFFAOYSA-N
XLogP1.85
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-methoxyphenol
CID 66210329
5-[(2-ethylphenyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66209948
4,4-dimethyl-5-[(1-methylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 82870404
1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpiperidine
CID 46889878
1-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpyrrolidine-3-carbonitrile
CID 117017174
2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-methoxyphenol
CID 66241881
4,4-dimethyl-5-(pyrimidin-4-ylmethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66242717
3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-4-fluorobenzonitrile
CID 66242758
1-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperazine
CID 64953784
N-(1,3-benzodioxol-5-ylmethyl)-N-methylazetidin-3-amine
CID 66188232
ethyl 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]furan-3-carboxylate
CID 66242754
1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid
CID 104598777

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 66243529) is 5-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC1(C)C2CNCC2CN1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is QIFOVOKKNVUTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-16(2)13-7-17-6-12(13)9-18(16)8-11-3-4-14-15(5-11)20-10-19-14/h3-5,12-13,17H,6-10H2,1-2H3.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 274.36 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66243529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).