3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]-3-methylbutanoic acid

C16H23NO4 — CID 117473397

IUPAC3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]-3-methylbutanoic acid
SMILESCOc1ccc(C(C)(C)CC(=O)O)cc1OC1CN(C)C1
InChIInChI=1S/C16H23NO4/c1-16(2,8-15(18)19)11-5-6-13(20-4)14(7-11)21-12-9-17(3)10-12/h5-7,12H,8-10H2,1-4H3,(H,18,19)
InChIKeyMXVWZZBQVTZJGQ-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.14
Rot. Bonds6

About 3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]-3-methylbutanoic acid

3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]-3-methylbutanoic acid (PubChem CID 117473397) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]-3-methylbutanoic acid
PubChem CID117473397
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]-3-methylbutanoic acid
SMILESCOc1ccc(C(C)(C)CC(=O)O)cc1OC1CN(C)C1
InChIInChI=1S/C16H23NO4/c1-16(2,8-15(18)19)11-5-6-13(20-4)14(7-11)21-12-9-17(3)10-12/h5-7,12H,8-10H2,1-4H3,(H,18,19)
InChIKeyMXVWZZBQVTZJGQ-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-cyclobutyloxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117446285
3-(4-cyclopentyloxy-3-methoxyphenyl)-3-methylbutanoic acid
CID 117472193
3-[3-methoxy-4-(thietan-3-yloxy)phenyl]-3-methylbutanoic acid
CID 117477703
3-[3-methoxy-4-(thiolan-3-yloxy)phenyl]-3-methylbutanoic acid
CID 117495401
2-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2-methylpropan-1-ol
CID 117448315
3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117417024
3-[4-methoxy-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-2,2-dimethylpropanoic acid
CID 117492369
3-amino-2-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117450025
3-methyl-3-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid
CID 117470826
4-methoxy-3-(1-methylpiperidin-3-yl)oxybenzoic acid
CID 117417074
3-[3-fluoro-4-(oxan-4-yloxy)phenyl]-3-methylbutanoic acid
CID 117477574
(3S)-3-(3-cyclopentyloxy-4-methoxyphenyl)-3-methyl-5-phenylpent-4-ynoic acid
CID 70066184

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]-3-methylbutanoic acid (CID 117473397) is 3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]-3-methylbutanoic acid is COc1ccc(C(C)(C)CC(=O)O)cc1OC1CN(C)C1.
What is the InChIKey of 3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]-3-methylbutanoic acid?
The InChIKey is MXVWZZBQVTZJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,8-15(18)19)11-5-6-13(20-4)14(7-11)21-12-9-17(3)10-12/h5-7,12H,8-10H2,1-4H3,(H,18,19).
What are the key properties of 3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]-3-methylbutanoic acid?
3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]-3-methylbutanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.14, 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-methylazetidin-3-yl)oxyphenyl]-3-methylbutanoic acid is sourced from PubChem (CID 117473397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).