| CAS Number | 1378408-99-1 |
| Catalog Number | AG00HV2Z(AGN-PC-0WQVMU) |
| Chemical Name | 1-(2-Methoxybenzoyl)Azetidine-3-Carboxylic Acid |
| IUPAC Name | 1-(2-methoxybenzoyl)azetidine-3-carboxylic acid |
| InChI | InChI=1S/C12H13NO4/c1-17-10-5-3-2-4-9(10)11(14)13-6-8(7-13)12(15)16/h2-5,8H,6-7H2,1H3,(H,15,16) |
| InChI Key | LMLYCTSUENDPTR-UHFFFAOYSA-N |
| MDL Number | MFCD20550353 |
| Molecular Formula | C12H13NO4 |
| Molecular Weight | 235.2359 |
| SMILES | COc1ccccc1C(=O)N1CC(C1)C(O)=O |
| Synonyms | 1-(2-methoxybenzoyl)azetidine-3-carboxylic acid,
1378408-99-1,
MFCD20550353,
ZINC71172998,
AKOS013579607,
CS-0037260,
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| Complexity | 312 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 235.084g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 235.239g/mol |
| Monoisotopic Mass | 235.084g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 66.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.2 |
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Certificate of Analysis
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