2-[3-(4-propanoylphenoxy)azetidin-3-yl]acetic acid

C14H17NO4 — CID 107140698

IUPAC2-[3-(4-propanoylphenoxy)azetidin-3-yl]acetic acid
SMILESCCC(=O)c1ccc(OC2(CC(=O)O)CNC2)cc1
InChIInChI=1S/C14H17NO4/c1-2-12(16)10-3-5-11(6-4-10)19-14(7-13(17)18)8-15-9-14/h3-6,15H,2,7-9H2,1H3,(H,17,18)
InChIKeyXTGULAKPBCIBMP-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.47
Rot. Bonds6

About 2-[3-(4-propanoylphenoxy)azetidin-3-yl]acetic acid

2-[3-(4-propanoylphenoxy)azetidin-3-yl]acetic acid (PubChem CID 107140698) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-[3-(4-propanoylphenoxy)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-propanoylphenoxy)azetidin-3-yl]acetic acid
PubChem CID107140698
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-[3-(4-propanoylphenoxy)azetidin-3-yl]acetic acid
SMILESCCC(=O)c1ccc(OC2(CC(=O)O)CNC2)cc1
InChIInChI=1S/C14H17NO4/c1-2-12(16)10-3-5-11(6-4-10)19-14(7-13(17)18)8-15-9-14/h3-6,15H,2,7-9H2,1H3,(H,17,18)
InChIKeyXTGULAKPBCIBMP-UHFFFAOYSA-N
XLogP1.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-acetylphenoxy)azetidin-3-yl]acetic acid
CID 107140663
2-[3-(4-iodophenoxy)azetidin-3-yl]acetic acid
CID 107140804
(4-propanoylphenyl) propanoate
CID 19170728
3-(4-propanoylphenoxy)propanoic acid
CID 3050237
2-(3-propoxyazetidin-3-yl)acetic acid
CID 107140834
(4-propanoylphenyl) prop-2-enoate
CID 86070287
(4-propanoylphenyl) 2-methylpropanoate
CID 19170731
2,2-dimethylpropane;1-(4-methoxyphenyl)propan-1-one
CID 143304952
1-[4-(4-phenylphenoxy)phenyl]propan-1-one
CID 18364107
2-fluoro-2-(4-propanoylphenoxy)acetic acid
CID 79357393
1-phenyl(111C)propan-1-one
CID 11159350
1-phenyl-3-(4-propanoylphenoxy)propan-1-one
CID 116692107

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-propanoylphenoxy)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(4-propanoylphenoxy)azetidin-3-yl]acetic acid (CID 107140698) is 2-[3-(4-propanoylphenoxy)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-propanoylphenoxy)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(4-propanoylphenoxy)azetidin-3-yl]acetic acid is CCC(=O)c1ccc(OC2(CC(=O)O)CNC2)cc1.
What is the InChIKey of 2-[3-(4-propanoylphenoxy)azetidin-3-yl]acetic acid?
The InChIKey is XTGULAKPBCIBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-2-12(16)10-3-5-11(6-4-10)19-14(7-13(17)18)8-15-9-14/h3-6,15H,2,7-9H2,1H3,(H,17,18).
What are the key properties of 2-[3-(4-propanoylphenoxy)azetidin-3-yl]acetic acid?
2-[3-(4-propanoylphenoxy)azetidin-3-yl]acetic acid has a molecular weight of 263.29 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-propanoylphenoxy)azetidin-3-yl]acetic acid is sourced from PubChem (CID 107140698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).