| CAS Number | 1101860-80-3 |
| Catalog Number | AG01EKIR |
| Chemical Name | 1-(5-Chloro-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid |
| IUPAC Name | 1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid |
| InChI | InChI=1S/C13H14ClNO4/c1-19-11-5-4-8(14)7-9(11)12(16)15-6-2-3-10(15)13(17)18/h4-5,7,10H,2-3,6H2,1H3,(H,17,18) |
| InChI Key | IIQLZUFRZAJAHH-UHFFFAOYSA-N |
| MDL Number | MFCD09812458 |
| Molecular Formula | C13H14ClNO4 |
| Molecular Weight | 283.7076 |
| SMILES | COc1ccc(cc1C(=O)N1CCCC1C(=O)O)Cl |
| Synonyms | 1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid,
AC1Q44V2,
CTK7A5654,
AKOS000160397,
AKOS016460952,
MCULE-1128757342,
NE36109,
EN300-36220,
A1-07630,
Z85891351,
1101860-80-3,
|
| Complexity | 363 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 283.061g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 283.708g/mol |
| Monoisotopic Mass | 283.061g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 66.8A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number