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1013117-42-4 | 3-Pyrrolidinecarboxylic acid, 4-(4-chlorophenyl)-1-(phenylmethyl)-, hydrochloride (1:1), (3R,4S)-rel-
CAS No: 1013117-42-4 Catalog No: AG00046X MDL No:
Product Description
Catalog Number:
AG00046X
Chemical Name:
3-Pyrrolidinecarboxylic acid, 4-(4-chlorophenyl)-1-(phenylmethyl)-, hydrochloride (1:1), (3R,4S)-rel-
CAS Number:
1013117-42-4
Molecular Formula:
C18H19Cl2NO2
Molecular Weight:
352.2550
IUPAC Name:
(3R,4S)-1-benzyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
InChI:
InChI=1S/C18H18ClNO2.ClH/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);1H/t16-,17+;/m1./s1
InChI Key:
KXPXNHBOBQLZFO-PPPUBMIESA-N
SMILES:
OC(=O)[C@@H]1CN(C[C@H]1c1ccc(cc1)Cl)Cc1ccccc1.Cl
Properties
Complexity:
375
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
351.079g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
352.255g/mol
Monoisotopic Mass:
351.079g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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