2-(2-oxoazetidin-1-yl)-4-phenylbut-3-enoic acid

C13H13NO3 — CID 70098226

IUPAC2-(2-oxoazetidin-1-yl)-4-phenylbut-3-enoic acid
SMILESO=C(O)C(C=Cc1ccccc1)N1CCC1=O
InChIInChI=1S/C13H13NO3/c15-12-8-9-14(12)11(13(16)17)7-6-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,16,17)
InChIKeyBRDFWLMXGKBWPX-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.39
Rot. Bonds4

About 2-(2-oxoazetidin-1-yl)-4-phenylbut-3-enoic acid

2-(2-oxoazetidin-1-yl)-4-phenylbut-3-enoic acid (PubChem CID 70098226) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-(2-oxoazetidin-1-yl)-4-phenylbut-3-enoic acid.

Molecular Properties

Compound Name2-(2-oxoazetidin-1-yl)-4-phenylbut-3-enoic acid
PubChem CID70098226
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-(2-oxoazetidin-1-yl)-4-phenylbut-3-enoic acid
SMILESO=C(O)C(C=Cc1ccccc1)N1CCC1=O
InChIInChI=1S/C13H13NO3/c15-12-8-9-14(12)11(13(16)17)7-6-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,16,17)
InChIKeyBRDFWLMXGKBWPX-UHFFFAOYSA-N
XLogP1.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2-oxoazetidin-1-yl)-4-phenylbut-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-phenyl-2-pyrrolidin-1-ylbut-3-enoic acid
CID 102378815
2-morpholin-4-yl-4-phenylbut-3-enoic acid
CID 57367845
(2S)-1-(1-carboxy-3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid
CID 90960335
(E,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-phenylbut-3-enoic acid
CID 7146137
(2R)-2,4-diphenylbut-3-enoic acid
CID 3246496
(E)-2-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-4-phenylbut-3-enoic acid
CID 10177259
2-ethenyl-4-phenylbut-3-enoic acid
CID 54369219
(Z)-2-methyl-4-phenylbut-3-enethioic S-acid
CID 118703780
2-hydroxy-3-(2-phenylethenyl)butanedioic acid
CID 67880957
(2,5-dioxopyrrolidin-1-yl) (2E,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate
CID 20612152
2-[(E)-2-phenylethenyl]butanedioic acid
CID 23424304
(E)-2-methoxy-4-phenylbut-3-enoic acid
CID 11217749

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxoazetidin-1-yl)-4-phenylbut-3-enoic acid?
The IUPAC name of 2-(2-oxoazetidin-1-yl)-4-phenylbut-3-enoic acid (CID 70098226) is 2-(2-oxoazetidin-1-yl)-4-phenylbut-3-enoic acid.
What is the SMILES notation for 2-(2-oxoazetidin-1-yl)-4-phenylbut-3-enoic acid?
The canonical SMILES for 2-(2-oxoazetidin-1-yl)-4-phenylbut-3-enoic acid is O=C(O)C(C=Cc1ccccc1)N1CCC1=O.
What is the InChIKey of 2-(2-oxoazetidin-1-yl)-4-phenylbut-3-enoic acid?
The InChIKey is BRDFWLMXGKBWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-12-8-9-14(12)11(13(16)17)7-6-10-4-2-1-3-5-10/h1-7,11H,8-9H2,(H,16,17).
What are the key properties of 2-(2-oxoazetidin-1-yl)-4-phenylbut-3-enoic acid?
2-(2-oxoazetidin-1-yl)-4-phenylbut-3-enoic acid has a molecular weight of 231.25 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxoazetidin-1-yl)-4-phenylbut-3-enoic acid is sourced from PubChem (CID 70098226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).