| CAS Number | 1807939-99-6 |
| Catalog Number | AG01BND7 |
| Chemical Name | rac-methyl (3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylate |
| IUPAC Name | methyl (3S,4R)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylate |
| InChI | InChI=1S/C19H20ClNO2/c1-23-19(22)18-13-21(11-14-5-3-2-4-6-14)12-17(18)15-7-9-16(20)10-8-15/h2-10,17-18H,11-13H2,1H3/t17-,18+/m0/s1 |
| InChI Key | JLPPICQAWSOLCD-ZWKOTPCHSA-N |
| MDL Number | MFCD13195153 |
| Molecular Formula | C19H20ClNO2 |
| Molecular Weight | 329.8206 |
| SMILES | COC([C@H]1[C@H](C2=CC=C(Cl)C=C2)CN(CC2=CC=CC=C2)C1)=O |
| Synonyms | 1807939-99-6,
Trans-methyl 1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylate,
SCHEMBL1920333,
JLPPICQAWSOLCD-ZWKOTPCHSA-N,
ZINC117531526,
Methyl (3S,4R)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylate,
(3S,4R)-1-Benzyl-4-(4-chloro-phenyl)-pyrrolidine-3-carboxylic acid methyl ester,
rac-methyl (3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylate, trans,
862283-69-0,
|
| Complexity | 389 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 329.118g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 329.824g/mol |
| Monoisotopic Mass | 329.118g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 29.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
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Certificate of Analysis
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