2-(cyclobuten-1-yl)-3-phenylpropanoic acid

C13H14O2 — CID 57255521

IUPAC2-(cyclobuten-1-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)C1=CCC1
InChIInChI=1S/C13H14O2/c14-13(15)12(11-7-4-8-11)9-10-5-2-1-3-6-10/h1-3,5-7,12H,4,8-9H2,(H,14,15)
InChIKeyBFDJZRKCHQNXTF-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.65
Rot. Bonds4

About 2-(cyclobuten-1-yl)-3-phenylpropanoic acid

2-(cyclobuten-1-yl)-3-phenylpropanoic acid (PubChem CID 57255521) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-(cyclobuten-1-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(cyclobuten-1-yl)-3-phenylpropanoic acid
PubChem CID57255521
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name2-(cyclobuten-1-yl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)C1=CCC1
InChIInChI=1S/C13H14O2/c14-13(15)12(11-7-4-8-11)9-10-5-2-1-3-6-10/h1-3,5-7,12H,4,8-9H2,(H,14,15)
InChIKeyBFDJZRKCHQNXTF-UHFFFAOYSA-N
XLogP2.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2,3-diphenylpropanoic acid
CID 737125
(2R)-2-chloro-3-phenylpropanoic acid;hydrochloride
CID 87933101
3-phenyl-2-(2,4,6-trimethylphenyl)propanoic acid
CID 82139246
3-[4-(hydroxymethyl)phenyl]-2-phenylpropanoic acid
CID 82160875
(2R)-2-iodo-3-phenylpropanoic acid
CID 98007642
(2R)-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 67010378
(2S)-3-phenyl-2-sulfanylpropanoic acid
CID 10154332
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2R)-3-(4-fluorophenyl)-2-phenylpropanoic acid
CID 795470
sodium 3-(4-hydroxyphenyl)-2-phenylpropanoic acid
CID 54612500
(2S)-2,3-diphenylpropanoate
CID 6993748
2-(3,6-dimethylpyrazin-2-yl)-3-phenylpropanoic acid
CID 104571517

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobuten-1-yl)-3-phenylpropanoic acid?
The IUPAC name of 2-(cyclobuten-1-yl)-3-phenylpropanoic acid (CID 57255521) is 2-(cyclobuten-1-yl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(cyclobuten-1-yl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(cyclobuten-1-yl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)C1=CCC1.
What is the InChIKey of 2-(cyclobuten-1-yl)-3-phenylpropanoic acid?
The InChIKey is BFDJZRKCHQNXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2/c14-13(15)12(11-7-4-8-11)9-10-5-2-1-3-6-10/h1-3,5-7,12H,4,8-9H2,(H,14,15).
What are the key properties of 2-(cyclobuten-1-yl)-3-phenylpropanoic acid?
2-(cyclobuten-1-yl)-3-phenylpropanoic acid has a molecular weight of 202.25 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobuten-1-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 57255521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).