| CAS Number | 80896-74-8 |
| Catalog Number | AG00G68Y(AGN-PC-0WOJE3) |
| Chemical Name | trans-1-Benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid |
| IUPAC Name | (3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid |
| InChI | InChI=1S/C18H18ClNO2/c19-15-8-6-14(7-9-15)16-11-20(12-17(16)18(21)22)10-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2,(H,21,22)/t16-,17+/m1/s1 |
| InChI Key | KFNFWUMLKQDFKI-SJORKVTESA-N |
| MDL Number | MFCD12755532 |
| Molecular Formula | C18H18ClNO2 |
| Molecular Weight | 315.7940 |
| SMILES | OC([C@H]1[C@H](C2=CC=C(C=C2)Cl)CN(C1)CC3=CC=CC=C3)=O |
| Synonyms | Trans-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid,
80896-74-8,
AC1LTVLW,
SCHEMBL8210627,
ZINC6061218,
AKOS015856008,
AKOS015898010,
AJ-55593,
FT-0084118,
I11-0171,
(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid,
Trans-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid-HCl,
1013117-42-4,
|
| Complexity | 375 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 315.103g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 315.797g/mol |
| Monoisotopic Mass | 315.103g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 40.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number