2-[2,6-dimethyl-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenoxy]-2-methylpropanoic acid

C19H27NO3 — CID 145439765

IUPAC2-[2,6-dimethyl-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenoxy]-2-methylpropanoic acid
SMILESC=C(C)N1CCC(c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)C1
InChIInChI=1S/C19H27NO3/c1-12(2)20-8-7-15(11-20)16-9-13(3)17(14(4)10-16)23-19(5,6)18(21)22/h9-10,15H,1,7-8,11H2,2-6H3,(H,21,22)
InChIKeyLSXDXULTZLJVEJ-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.87
Rot. Bonds5

About 2-[2,6-dimethyl-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenoxy]-2-methylpropanoic acid (PubChem CID 145439765) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenoxy]-2-methylpropanoic acid
PubChem CID145439765
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name2-[2,6-dimethyl-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenoxy]-2-methylpropanoic acid
SMILESC=C(C)N1CCC(c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)C1
InChIInChI=1S/C19H27NO3/c1-12(2)20-8-7-15(11-20)16-9-13(3)17(14(4)10-16)23-19(5,6)18(21)22/h9-10,15H,1,7-8,11H2,2-6H3,(H,21,22)
InChIKeyLSXDXULTZLJVEJ-UHFFFAOYSA-N
XLogP3.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2,6-dimethyl-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenoxy]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenoxy]-2-methylpropanoic acid (CID 145439765) is 2-[2,6-dimethyl-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenoxy]-2-methylpropanoic acid is C=C(C)N1CCC(c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)C1.
What is the InChIKey of 2-[2,6-dimethyl-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenoxy]-2-methylpropanoic acid?
The InChIKey is LSXDXULTZLJVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-12(2)20-8-7-15(11-20)16-9-13(3)17(14(4)10-16)23-19(5,6)18(21)22/h9-10,15H,1,7-8,11H2,2-6H3,(H,21,22).
What are the key properties of 2-[2,6-dimethyl-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenoxy]-2-methylpropanoic acid has a molecular weight of 317.43 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-(1-prop-1-en-2-ylpyrrolidin-3-yl)phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 145439765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).