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

C16H23NO4 — CID 117473451

IUPAC4-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanoic acid
SMILESCOc1cc(CCCC(=O)O)ccc1OC1CCN(C)C1
InChIInChI=1S/C16H23NO4/c1-17-9-8-13(11-17)21-14-7-6-12(10-15(14)20-2)4-3-5-16(18)19/h6-7,10,13H,3-5,8-9,11H2,1-2H3,(H,18,19)
InChIKeyVMTUGDLAQVQOFO-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.19
Rot. Bonds7

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

4-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanoic acid (PubChem CID 117473451) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanoic acid
PubChem CID117473451
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanoic acid
SMILESCOc1cc(CCCC(=O)O)ccc1OC1CCN(C)C1
InChIInChI=1S/C16H23NO4/c1-17-9-8-13(11-17)21-14-7-6-12(10-15(14)20-2)4-3-5-16(18)19/h6-7,10,13H,3-5,8-9,11H2,1-2H3,(H,18,19)
InChIKeyVMTUGDLAQVQOFO-UHFFFAOYSA-N
XLogP2.19
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoic acid
CID 117492355
3-[4-methoxy-3-(1-methylpiperidin-3-yl)oxyphenyl]propanoic acid
CID 117473467
3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117417024
3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-methylpropanoic acid
CID 117473404
3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2,2-dimethylpropanoic acid
CID 117492369
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
3-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]propanal
CID 117444677
3-[4-methoxy-3-(1-methylpiperidin-3-yl)oxyphenyl]propan-1-ol
CID 117448362
4-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid
CID 117444593
4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]butanoic acid
CID 117449997
O-[2-[3-methoxy-4-(1-methylpiperidin-3-yl)oxyphenyl]ethyl]hydroxylamine
CID 117450339
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678

Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanoic acid?
The IUPAC name of 4-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanoic acid (CID 117473451) is 4-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanoic acid.
What is the SMILES notation for 4-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanoic acid?
The canonical SMILES for 4-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanoic acid is COc1cc(CCCC(=O)O)ccc1OC1CCN(C)C1.
What is the InChIKey of 4-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanoic acid?
The InChIKey is VMTUGDLAQVQOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-17-9-8-13(11-17)21-14-7-6-12(10-15(14)20-2)4-3-5-16(18)19/h6-7,10,13H,3-5,8-9,11H2,1-2H3,(H,18,19).
What are the key properties of 4-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanoic acid?
4-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-4-(1-methylpyrrolidin-3-yl)oxyphenyl]butanoic acid is sourced from PubChem (CID 117473451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).