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

C18H28N2O — CID 66241671

IUPAC4,4-dimethyl-5-[(4-propan-2-yloxyphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)Oc1ccc(CN2CC3CNCC3C2(C)C)cc1
InChIInChI=1S/C18H28N2O/c1-13(2)21-16-7-5-14(6-8-16)11-20-12-15-9-19-10-17(15)18(20,3)4/h5-8,13,15,17,19H,9-12H2,1-4H3
InChIKeyKXAFLNCLDICXID-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.90
Rot. Bonds4

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

4,4-dimethyl-5-[(4-propan-2-yloxyphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 66241671) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 4,4-dimethyl-5-[(4-propan-2-yloxyphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4,4-dimethyl-5-[(4-propan-2-yloxyphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID66241671
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name4,4-dimethyl-5-[(4-propan-2-yloxyphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)Oc1ccc(CN2CC3CNCC3C2(C)C)cc1
InChIInChI=1S/C18H28N2O/c1-13(2)21-16-7-5-14(6-8-16)11-20-12-15-9-19-10-17(15)18(20,3)4/h5-8,13,15,17,19H,9-12H2,1-4H3
InChIKeyKXAFLNCLDICXID-UHFFFAOYSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-[(4-propan-2-yloxyphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 4,4-dimethyl-5-[(4-propan-2-yloxyphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 66241671) is 4,4-dimethyl-5-[(4-propan-2-yloxyphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4,4-dimethyl-5-[(4-propan-2-yloxyphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4,4-dimethyl-5-[(4-propan-2-yloxyphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC(C)Oc1ccc(CN2CC3CNCC3C2(C)C)cc1.
What is the InChIKey of 4,4-dimethyl-5-[(4-propan-2-yloxyphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is KXAFLNCLDICXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-13(2)21-16-7-5-14(6-8-16)11-20-12-15-9-19-10-17(15)18(20,3)4/h5-8,13,15,17,19H,9-12H2,1-4H3.
What are the key properties of 4,4-dimethyl-5-[(4-propan-2-yloxyphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
4,4-dimethyl-5-[(4-propan-2-yloxyphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 288.44 g/mol, XLogP of 2.90, 4 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-propan-2-yloxyphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66241671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).