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

C16H23NO4 — CID 117473404

IUPAC3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-methylpropanoic acid
SMILESCOc1ccc(CC(C)C(=O)O)cc1OC1CCN(C)C1
InChIInChI=1S/C16H23NO4/c1-11(16(18)19)8-12-4-5-14(20-3)15(9-12)21-13-6-7-17(2)10-13/h4-5,9,11,13H,6-8,10H2,1-3H3,(H,18,19)
InChIKeyJZEGZIHIEGVORZ-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.04
Rot. Bonds6

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

3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-methylpropanoic acid (PubChem CID 117473404) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-methylpropanoic acid
PubChem CID117473404
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-methylpropanoic acid
SMILESCOc1ccc(CC(C)C(=O)O)cc1OC1CCN(C)C1
InChIInChI=1S/C16H23NO4/c1-11(16(18)19)8-12-4-5-14(20-3)15(9-12)21-13-6-7-17(2)10-13/h4-5,9,11,13H,6-8,10H2,1-3H3,(H,18,19)
InChIKeyJZEGZIHIEGVORZ-UHFFFAOYSA-N
XLogP2.04
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoic acid
CID 117447790
3-[4-methoxy-3-(oxan-4-yloxy)phenyl]-2-methylpropanoic acid
CID 117474871
3-[4-methoxy-3-(oxetan-3-yloxy)phenyl]-2-methylpropanoic acid
CID 117419672
1-[4-methoxy-3-(1-methylpiperidin-4-yl)oxyphenyl]propan-2-ol
CID 115005708
3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2,2-dimethylpropanoic acid
CID 117492369
2-amino-2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]acetic acid
CID 117450060
1-[4-methoxy-3-(1-methylpiperidin-4-yl)oxyphenyl]propan-2-amine
CID 117446741
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
3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-2-methylpropanoic acid
CID 117453816
1-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]ethanamine
CID 115005056
2-methyl-3-[3-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 117444550

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-methylpropanoic acid?
The IUPAC name of 3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-methylpropanoic acid (CID 117473404) is 3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-methylpropanoic acid is COc1ccc(CC(C)C(=O)O)cc1OC1CCN(C)C1.
What is the InChIKey of 3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-methylpropanoic acid?
The InChIKey is JZEGZIHIEGVORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(16(18)19)8-12-4-5-14(20-3)15(9-12)21-13-6-7-17(2)10-13/h4-5,9,11,13H,6-8,10H2,1-3H3,(H,18,19).
What are the key properties of 3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-methylpropanoic acid?
3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-methylpropanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.04, 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-methylpropanoic acid is sourced from PubChem (CID 117473404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).