4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C16H24N2O — CID 115466810

IUPAC4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1C1CCCc2occc21
InChIInChI=1S/C16H24N2O/c1-16(2)13-9-17-8-11(13)10-18(16)14-4-3-5-15-12(14)6-7-19-15/h6-7,11,13-14,17H,3-5,8-10H2,1-2H3
InChIKeyZIBNMEWSNIHGTI-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.59
Rot. Bonds1

About 4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 115466810) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID115466810
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC1(C)C2CNCC2CN1C1CCCc2occc21
InChIInChI=1S/C16H24N2O/c1-16(2)13-9-17-8-11(13)10-18(16)14-4-3-5-15-12(14)6-7-19-15/h6-7,11,13-14,17H,3-5,8-10H2,1-2H3
InChIKeyZIBNMEWSNIHGTI-UHFFFAOYSA-N
XLogP2.59
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

4,4-dimethyl-5-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66244157
4-methyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 115466808
5-(3,4-dihydro-1H-isochromen-4-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 107149979
2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)cyclopentan-1-ol
CID 66244643
5-cyclobutyl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66209167
5-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-amine
CID 115466824
3-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid
CID 113315450
ethane;4-methyl-4,5,6,7-tetrahydro-1-benzofuran
CID 123540152
[1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)piperidin-3-yl]methanamine
CID 113315271
2-methyl-1-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxylic acid
CID 115467483
4,4-dimethyl-5-(6-oxaspiro[4.5]decan-9-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 79901492
N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidin-3-amine
CID 79725054

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 115466810) is 4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC1(C)C2CNCC2CN1C1CCCc2occc21.
What is the InChIKey of 4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is ZIBNMEWSNIHGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-16(2)13-9-17-8-11(13)10-18(16)14-4-3-5-15-12(14)6-7-19-15/h6-7,11,13-14,17H,3-5,8-10H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 260.38 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 115466810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).