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

C15H21NO4 — CID 117447790

IUPAC2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoic acid
SMILESCOc1ccc(C(C)C(=O)O)cc1OC1CCN(C)C1
InChIInChI=1S/C15H21NO4/c1-10(15(17)18)11-4-5-13(19-3)14(8-11)20-12-6-7-16(2)9-12/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyLGJITYSMCKBTCO-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.97
Rot. Bonds5

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

2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoic acid (PubChem CID 117447790) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoic acid
PubChem CID117447790
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoic acid
SMILESCOc1ccc(C(C)C(=O)O)cc1OC1CCN(C)C1
InChIInChI=1S/C15H21NO4/c1-10(15(17)18)11-4-5-13(19-3)14(8-11)20-12-6-7-16(2)9-12/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyLGJITYSMCKBTCO-UHFFFAOYSA-N
XLogP1.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]acetic acid
CID 117450060
2-(3-cyclobutyloxy-4-methoxyphenyl)propanoic acid
CID 117378818
3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-methylpropanoic acid
CID 117473404
1-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]ethanamine
CID 115005056
3-amino-3-[4-methoxy-3-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117493374
2-hydroxy-2-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]acetic acid
CID 117475980
2-[3-bromo-4-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117499178
4-methoxy-3-(1-methylpiperidin-3-yl)oxybenzoic acid
CID 117417074
3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117450025
2-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]propan-1-amine
CID 117415732
3-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanal
CID 117444459
3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2,2-dimethylpropanoic acid
CID 117492369

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoic acid?
The IUPAC name of 2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoic acid (CID 117447790) is 2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoic acid.
What is the SMILES notation for 2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoic acid?
The canonical SMILES for 2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoic acid is COc1ccc(C(C)C(=O)O)cc1OC1CCN(C)C1.
What is the InChIKey of 2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoic acid?
The InChIKey is LGJITYSMCKBTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(15(17)18)11-4-5-13(19-3)14(8-11)20-12-6-7-16(2)9-12/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoic acid?
2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]propanoic acid is sourced from PubChem (CID 117447790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).