3-[4-(oxetan-3-ylmethyl)phenyl]propanoic acid

C13H16O3 — CID 115004684

IUPAC3-[4-(oxetan-3-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CC2COC2)cc1
InChIInChI=1S/C13H16O3/c14-13(15)6-5-10-1-3-11(4-2-10)7-12-8-16-9-12/h1-4,12H,5-9H2,(H,14,15)
InChIKeyOHAUFKILUXHGNG-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.89
Rot. Bonds5

About 3-[4-(oxetan-3-ylmethyl)phenyl]propanoic acid

3-[4-(oxetan-3-ylmethyl)phenyl]propanoic acid (PubChem CID 115004684) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-[4-(oxetan-3-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(oxetan-3-ylmethyl)phenyl]propanoic acid
PubChem CID115004684
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-[4-(oxetan-3-ylmethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CC2COC2)cc1
InChIInChI=1S/C13H16O3/c14-13(15)6-5-10-1-3-11(4-2-10)7-12-8-16-9-12/h1-4,12H,5-9H2,(H,14,15)
InChIKeyOHAUFKILUXHGNG-UHFFFAOYSA-N
XLogP1.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-2-[4-(oxetan-3-ylmethyl)phenyl]acetic acid
CID 115004692
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
oxane;3-phenylpropanoic acid
CID 175586375
4-(2-carboxyethyl)phenolate
CID 101364536
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
3-[4-(oxetan-3-ylmethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117401338
3-[4-(3-fluorooxolan-3-yl)phenyl]propanoic acid
CID 84727689
3-[4-(cyclopropylmethoxy)phenyl]propanoic acid
CID 25019180
lanthanum;3-phenylpropanoic acid
CID 174887955
3-[4-(thietan-3-yl)phenyl]propanoic acid
CID 83838903
3-[3-chloro-4-(oxetan-3-ylsulfonyl)phenyl]propanoic acid
CID 117490079
3-[4-(morpholine-4-carbonyl)phenyl]propanoic acid
CID 28760123

Frequently Asked Questions

What is the IUPAC name of 3-[4-(oxetan-3-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(oxetan-3-ylmethyl)phenyl]propanoic acid (CID 115004684) is 3-[4-(oxetan-3-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(oxetan-3-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(oxetan-3-ylmethyl)phenyl]propanoic acid is O=C(O)CCc1ccc(CC2COC2)cc1.
What is the InChIKey of 3-[4-(oxetan-3-ylmethyl)phenyl]propanoic acid?
The InChIKey is OHAUFKILUXHGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c14-13(15)6-5-10-1-3-11(4-2-10)7-12-8-16-9-12/h1-4,12H,5-9H2,(H,14,15).
What are the key properties of 3-[4-(oxetan-3-ylmethyl)phenyl]propanoic acid?
3-[4-(oxetan-3-ylmethyl)phenyl]propanoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(oxetan-3-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 115004684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).