2-(cyclobutylmethyl)-3-(4-fluorophenyl)propanoic acid

C14H17FO2 — CID 79418626

IUPAC2-(cyclobutylmethyl)-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(F)cc1)CC1CCC1
InChIInChI=1S/C14H17FO2/c15-13-6-4-11(5-7-13)9-12(14(16)17)8-10-2-1-3-10/h4-7,10,12H,1-3,8-9H2,(H,16,17)
InChIKeyZMLRDFWRELCLGQ-UHFFFAOYSA-N
MW236.29 g/mol
LogP3.26
Rot. Bonds5

About 2-(cyclobutylmethyl)-3-(4-fluorophenyl)propanoic acid

2-(cyclobutylmethyl)-3-(4-fluorophenyl)propanoic acid (PubChem CID 79418626) has the molecular formula C14H17FO2 and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-3-(4-fluorophenyl)propanoic acid
PubChem CID79418626
Molecular FormulaC14H17FO2
Molecular Weight236.29 g/mol
Exact Mass236.12
IUPAC Name2-(cyclobutylmethyl)-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(F)cc1)CC1CCC1
InChIInChI=1S/C14H17FO2/c15-13-6-4-11(5-7-13)9-12(14(16)17)8-10-2-1-3-10/h4-7,10,12H,1-3,8-9H2,(H,16,17)
InChIKeyZMLRDFWRELCLGQ-UHFFFAOYSA-N
XLogP3.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(cyclopentylmethyl)-3-(3-fluorophenyl)propanoic acid
CID 61343576
2-[(4-fluorophenyl)methyl]-3-hydroxypropanoic acid
CID 54270409
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid
CID 79424641
2-[(4-fluorophenyl)methyl]-3-(4-iodophenyl)propanoic acid
CID 65477236
2-[(4-fluorophenyl)methyl]-4-hydroxybutanoic acid
CID 79418299
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
2-(cyclobutylmethyl)-3-hydroxypropanoic acid
CID 130150360
2-[(2,6-difluorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 114930793
2-[(4-fluorophenyl)methyl]hept-6-enoic acid
CID 79418629
(2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid
CID 11470323
2-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)propanoic acid
CID 60793915
2-benzyl-3-(oxolan-2-yl)propanoic acid
CID 44719068

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 2-(cyclobutylmethyl)-3-(4-fluorophenyl)propanoic acid (CID 79418626) is 2-(cyclobutylmethyl)-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-(cyclobutylmethyl)-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-(cyclobutylmethyl)-3-(4-fluorophenyl)propanoic acid is O=C(O)C(Cc1ccc(F)cc1)CC1CCC1.
What is the InChIKey of 2-(cyclobutylmethyl)-3-(4-fluorophenyl)propanoic acid?
The InChIKey is ZMLRDFWRELCLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO2/c15-13-6-4-11(5-7-13)9-12(14(16)17)8-10-2-1-3-10/h4-7,10,12H,1-3,8-9H2,(H,16,17).
What are the key properties of 2-(cyclobutylmethyl)-3-(4-fluorophenyl)propanoic acid?
2-(cyclobutylmethyl)-3-(4-fluorophenyl)propanoic acid has a molecular weight of 236.29 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 79418626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).