4-phenyloxetane-2-carboxylic acid

C10H10O3 — CID 20744932

IUPAC4-phenyloxetane-2-carboxylic acid
SMILESO=C(O)C1CC(c2ccccc2)O1
InChIInChI=1S/C10H10O3/c11-10(12)9-6-8(13-9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)
InChIKeyJNLVZJFVFCIJNZ-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.60
Rot. Bonds2

About 4-phenyloxetane-2-carboxylic acid

4-phenyloxetane-2-carboxylic acid (PubChem CID 20744932) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 4-phenyloxetane-2-carboxylic acid.

Molecular Properties

Compound Name4-phenyloxetane-2-carboxylic acid
PubChem CID20744932
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name4-phenyloxetane-2-carboxylic acid
SMILESO=C(O)C1CC(c2ccccc2)O1
InChIInChI=1S/C10H10O3/c11-10(12)9-6-8(13-9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)
InChIKeyJNLVZJFVFCIJNZ-UHFFFAOYSA-N
XLogP1.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,5S)-5-phenyl-1,4-dioxane-2-carboxylic acid
CID 53350289
cis-(1R,2S)-2-phenylcyclopropane-1-carboxylic acid
CID 778516
ethane;2-phenylcyclopropane-1-carboxylic acid
CID 91570346
(2S,3S)-3-phenyloxirane-2-carboxylic acid
CID 906621
(3S,5R)-5-phenyloxolan-3-ol
CID 97052112
(2S,3S,5R)-3-bromo-5-phenyloxolan-2-ol
CID 23253721
cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid
CID 58895627
3-phenyl-2-oxabicyclo[4.1.0]heptan-5-ol
CID 130149634
(2S,4S,6S)-2-methyl-6-phenyloxan-4-ol
CID 134981811
(1S,3S,5S,6S)-3-phenyl-2-oxabicyclo[4.1.0]heptan-5-ol
CID 131086080
CID 131880928
CID 131880928
potassium 3-phenyloxirane-2-carboxylic acid
CID 54603648

Frequently Asked Questions

What is the IUPAC name of 4-phenyloxetane-2-carboxylic acid?
The IUPAC name of 4-phenyloxetane-2-carboxylic acid (CID 20744932) is 4-phenyloxetane-2-carboxylic acid.
What is the SMILES notation for 4-phenyloxetane-2-carboxylic acid?
The canonical SMILES for 4-phenyloxetane-2-carboxylic acid is O=C(O)C1CC(c2ccccc2)O1.
What is the InChIKey of 4-phenyloxetane-2-carboxylic acid?
The InChIKey is JNLVZJFVFCIJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c11-10(12)9-6-8(13-9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12).
What are the key properties of 4-phenyloxetane-2-carboxylic acid?
4-phenyloxetane-2-carboxylic acid has a molecular weight of 178.19 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyloxetane-2-carboxylic acid is sourced from PubChem (CID 20744932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).