2-methoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetic acid

C13H17NO4 — CID 129161428

IUPAC2-methoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetic acid
SMILESCOC1CN(c2cccc(C(OC)C(=O)O)c2)C1
InChIInChI=1S/C13H17NO4/c1-17-11-7-14(8-11)10-5-3-4-9(6-10)12(18-2)13(15)16/h3-6,11-12H,7-8H2,1-2H3,(H,15,16)
InChIKeyBOCZAEXJISUNCC-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.29
Rot. Bonds5

About 2-methoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetic acid

2-methoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetic acid (PubChem CID 129161428) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-methoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-methoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetic acid
PubChem CID129161428
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-methoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetic acid
SMILESCOC1CN(c2cccc(C(OC)C(=O)O)c2)C1
InChIInChI=1S/C13H17NO4/c1-17-11-7-14(8-11)10-5-3-4-9(6-10)12(18-2)13(15)16/h3-6,11-12H,7-8H2,1-2H3,(H,15,16)
InChIKeyBOCZAEXJISUNCC-UHFFFAOYSA-N
XLogP1.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetic acid?
The IUPAC name of 2-methoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetic acid (CID 129161428) is 2-methoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-methoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-methoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetic acid is COC1CN(c2cccc(C(OC)C(=O)O)c2)C1.
What is the InChIKey of 2-methoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetic acid?
The InChIKey is BOCZAEXJISUNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-11-7-14(8-11)10-5-3-4-9(6-10)12(18-2)13(15)16/h3-6,11-12H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 2-methoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetic acid?
2-methoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-[3-(3-methoxyazetidin-1-yl)phenyl]acetic acid is sourced from PubChem (CID 129161428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).