5-[1-(4-methoxyphenyl)propan-2-yl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C18H28N2O — CID 66209551

IUPAC5-[1-(4-methoxyphenyl)propan-2-yl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCOc1ccc(CC(C)N2CC3CNCC3C2(C)C)cc1
InChIInChI=1S/C18H28N2O/c1-13(9-14-5-7-16(21-4)8-6-14)20-12-15-10-19-11-17(15)18(20,2)3/h5-8,13,15,17,19H,9-12H2,1-4H3
InChIKeyVHLQKLNWZJYYJX-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.56
Rot. Bonds4

About 5-[1-(4-methoxyphenyl)propan-2-yl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-[1-(4-methoxyphenyl)propan-2-yl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 66209551) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 5-[1-(4-methoxyphenyl)propan-2-yl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[1-(4-methoxyphenyl)propan-2-yl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID66209551
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name5-[1-(4-methoxyphenyl)propan-2-yl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCOc1ccc(CC(C)N2CC3CNCC3C2(C)C)cc1
InChIInChI=1S/C18H28N2O/c1-13(9-14-5-7-16(21-4)8-6-14)20-12-15-10-19-11-17(15)18(20,2)3/h5-8,13,15,17,19H,9-12H2,1-4H3
InChIKeyVHLQKLNWZJYYJX-UHFFFAOYSA-N
XLogP2.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-methoxybutan-2-yl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66209754
5-butan-2-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66208787
4,4-dimethyl-5-octan-2-yl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66208974
5-[(4-methoxy-3-methylphenyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66208208
2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-methoxyphenol
CID 66241881
5-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-2-methoxyphenol
CID 66210329
5-heptan-4-yl-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66208204
ethyl 2-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propanoate
CID 66241716
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methoxyphenyl)ethanone
CID 66213547
methyl 4-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]benzoate
CID 66209361
5-[1-(3-bromo-4-fluorophenyl)ethyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66208009
4,4-dimethyl-5-(2-phenylpropyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66244366

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methoxyphenyl)propan-2-yl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[1-(4-methoxyphenyl)propan-2-yl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 66209551) is 5-[1-(4-methoxyphenyl)propan-2-yl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[1-(4-methoxyphenyl)propan-2-yl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[1-(4-methoxyphenyl)propan-2-yl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is COc1ccc(CC(C)N2CC3CNCC3C2(C)C)cc1.
What is the InChIKey of 5-[1-(4-methoxyphenyl)propan-2-yl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is VHLQKLNWZJYYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-13(9-14-5-7-16(21-4)8-6-14)20-12-15-10-19-11-17(15)18(20,2)3/h5-8,13,15,17,19H,9-12H2,1-4H3.
What are the key properties of 5-[1-(4-methoxyphenyl)propan-2-yl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-[1-(4-methoxyphenyl)propan-2-yl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 288.44 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methoxyphenyl)propan-2-yl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66209551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).