2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid

C14H19NO2 — CID 114920814

IUPAC2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid
SMILESCC1CN(C(CCc2ccccc2)C(=O)O)C1
InChIInChI=1S/C14H19NO2/c1-11-9-15(10-11)13(14(16)17)8-7-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,16,17)
InChIKeyUJJLPBACFJWEPW-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.02
Rot. Bonds5

About 2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid

2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid (PubChem CID 114920814) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid
PubChem CID114920814
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid
SMILESCC1CN(C(CCc2ccccc2)C(=O)O)C1
InChIInChI=1S/C14H19NO2/c1-11-9-15(10-11)13(14(16)17)8-7-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,16,17)
InChIKeyUJJLPBACFJWEPW-UHFFFAOYSA-N
XLogP2.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3R)-3-methyl-4-methylsulfonylpiperazin-1-yl]-4-phenylbutanoic acid
CID 154771264
N-cyclohexyl-2-(3,5-dimethylpiperidin-1-yl)-4-phenylbutanamide
CID 51361418
4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
CID 141113240
(2S)-2-[(1S,3S)-1,3-dihydroxy-1,3-dihydroisoindol-2-yl]-4-phenylbutanoic acid
CID 155663808
4-phenyl-2-(3-pyrimidin-2-ylpyrrolidin-1-yl)butanoic acid
CID 154872176
(2S)-2-(3-methylazetidin-1-yl)-3-phenylpropan-1-ol
CID 107863697
2-(3-methylazetidin-1-yl)-4-methylsulfonylbutanoic acid
CID 79686709
1-hydroxy-2-methyl-1-oxo-5-phenylpentane-3-sulfinate
CID 57316693
4-methyl-1-(4-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid
CID 65065313
2-methyl-4-phenylbutanoic acid
CID 66896591
ethyl (2R)-2-morpholin-4-yl-4-phenylbutanoate
CID 97356994
ethyl (2S)-2-[7-tert-butyl-4,10-bis[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-4-phenylbutanoate
CID 155007175

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid?
The IUPAC name of 2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid (CID 114920814) is 2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid.
What is the SMILES notation for 2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid?
The canonical SMILES for 2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid is CC1CN(C(CCc2ccccc2)C(=O)O)C1.
What is the InChIKey of 2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid?
The InChIKey is UJJLPBACFJWEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-11-9-15(10-11)13(14(16)17)8-7-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,16,17).
What are the key properties of 2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid?
2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylazetidin-1-yl)-4-phenylbutanoic acid is sourced from PubChem (CID 114920814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).