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

C16H24N2O2 — CID 66241881

IUPAC2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-methoxyphenol
SMILESCOc1ccc(CN2CC3CNCC3C2(C)C)c(O)c1
InChIInChI=1S/C16H24N2O2/c1-16(2)14-8-17-7-12(14)10-18(16)9-11-4-5-13(20-3)6-15(11)19/h4-6,12,14,17,19H,7-10H2,1-3H3
InChIKeyYPQRIFKFMJPKKU-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.83
Rot. Bonds3

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

2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-methoxyphenol (PubChem CID 66241881) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-methoxyphenol
PubChem CID66241881
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-methoxyphenol
SMILESCOc1ccc(CN2CC3CNCC3C2(C)C)c(O)c1
InChIInChI=1S/C16H24N2O2/c1-16(2)14-8-17-7-12(14)10-18(16)9-11-4-5-13(20-3)6-15(11)19/h4-6,12,14,17,19H,7-10H2,1-3H3
InChIKeyYPQRIFKFMJPKKU-UHFFFAOYSA-N
XLogP1.83
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-methoxyphenol?
The IUPAC name of 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-methoxyphenol (CID 66241881) is 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-methoxyphenol.
What is the SMILES notation for 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-methoxyphenol?
The canonical SMILES for 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-methoxyphenol is COc1ccc(CN2CC3CNCC3C2(C)C)c(O)c1.
What is the InChIKey of 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-methoxyphenol?
The InChIKey is YPQRIFKFMJPKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2)14-8-17-7-12(14)10-18(16)9-11-4-5-13(20-3)6-15(11)19/h4-6,12,14,17,19H,7-10H2,1-3H3.
What are the key properties of 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-methoxyphenol?
2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-methoxyphenol has a molecular weight of 276.38 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-5-methoxyphenol is sourced from PubChem (CID 66241881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).