| CAS Number | 1049981-76-1 |
| Catalog Number | AG0094XM(AGN-PC-0WAMF5) |
| Chemical Name | (2S,4R)-4-(2-Cyanobenzyl)pyrrolidine-2-carboxylic acid |
| IUPAC Name | (2S,4R)-4-[(2-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid |
| InChI | InChI=1S/C13H14N2O2/c14-7-11-4-2-1-3-10(11)5-9-6-12(13(16)17)15-8-9/h1-4,9,12,15H,5-6,8H2,(H,16,17)/t9-,12+/m1/s1 |
| InChI Key | LMXYNNZXNRORJH-SKDRFNHKSA-N |
| MDL Number | MFCD28968084 |
| Molecular Formula | C13H14N2O2 |
| Molecular Weight | 230.2625 |
| SMILES | OC(=O)[C@@H]1C[C@@H](CC2=CC=CC=C2C#N)CN1 |
| Synonyms | (2S,4R)-4-(2-Cyanobenzyl)pyrrolidine-2-carboxylic acid,
1049981-76-1,
(2S,4R)-4-[(2-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid,
AK188288,
AC1MC68X,
CHEMBL4116235,
ZINC4241460,
MFCD28968084,
(2S,4R)-4-(2-cyanobenzyl)proline,
AKOS026670336,
DS-9881,
AJ-49442,
CS-0060461,
(2S,4R)-4-[(2-cyanophenyl)methyl]-2-pyrrolidinecarboxylic acid,
CID2762034,
(2S,4S)-4-[(2-cyanophenyl)methyl]pyrrolidine-2-carboxylic Acid,
|
| Complexity | 334 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 230.106g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 230.267g/mol |
| Monoisotopic Mass | 230.106g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 73.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.8 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
|
Hazard Class
|
|
|
Hazard statements
|
H302
|
|
Packing Group
|
|
|
Precautionary statements
|
P280-P305+P351+P338
|
|
UN Code
|
|
Certificate of Analysis
Lot Number