3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2,2-dimethylpropanoic acid

C17H25NO4 — CID 117492369

IUPAC3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(CC(C)(C)C(=O)O)cc1OC1CCN(C)C1
InChIInChI=1S/C17H25NO4/c1-17(2,16(19)20)10-12-5-6-14(21-4)15(9-12)22-13-7-8-18(3)11-13/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,19,20)
InChIKeyGSARQVWUOYBAIM-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.43
Rot. Bonds6

About 3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2,2-dimethylpropanoic acid

3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2,2-dimethylpropanoic acid (PubChem CID 117492369) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2,2-dimethylpropanoic acid
PubChem CID117492369
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(CC(C)(C)C(=O)O)cc1OC1CCN(C)C1
InChIInChI=1S/C17H25NO4/c1-17(2,16(19)20)10-12-5-6-14(21-4)15(9-12)22-13-7-8-18(3)11-13/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,19,20)
InChIKeyGSARQVWUOYBAIM-UHFFFAOYSA-N
XLogP2.43
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-methylpropanoic acid
CID 117473404
2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-methylpropan-1-ol
CID 117448315
4-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanoic acid
CID 117473451
3-[4-methoxy-3-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117473467
4-methoxy-3-(1-methylpiperidin-3-yl)oxybenzoic acid
CID 117417074
2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoic acid
CID 117447790
3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117417024
2-amino-2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]acetic acid
CID 117450060
2-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]propan-2-amine
CID 117415768
3-[4-methoxy-3-(1-methylpiperidin-3-yl)oxyphenyl]propan-1-ol
CID 117448362
4-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoic acid
CID 117492355
3-(3-chloro-4-cyclobutyloxyphenyl)-2,2-dimethylpropanoic acid
CID 117454433

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2,2-dimethylpropanoic acid (CID 117492369) is 3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2,2-dimethylpropanoic acid is COc1ccc(CC(C)(C)C(=O)O)cc1OC1CCN(C)C1.
What is the InChIKey of 3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2,2-dimethylpropanoic acid?
The InChIKey is GSARQVWUOYBAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,16(19)20)10-12-5-6-14(21-4)15(9-12)22-13-7-8-18(3)11-13/h5-6,9,13H,7-8,10-11H2,1-4H3,(H,19,20).
What are the key properties of 3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2,2-dimethylpropanoic acid?
3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2,2-dimethylpropanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117492369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).