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1394827-82-7 | 3-Pyrrolidinecarboxylic acid, 4-(4-fluorophenyl)-1-(phenylMethyl)-, (3R,4S)-
CAS No: 1394827-82-7 Catalog No: AG001B3W MDL No:
Product Description
Catalog Number:
AG001B3W
Chemical Name:
3-Pyrrolidinecarboxylic acid, 4-(4-fluorophenyl)-1-(phenylMethyl)-, (3R,4S)-
CAS Number:
1394827-82-7
Molecular Formula:
C18H18FNO2
Molecular Weight:
299.3394
IUPAC Name:
(3R,4S)-1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
InChI:
InChI=1S/C18H18FNO2/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:
PBJFFDZRBFEUPB-SJORKVTESA-N
SMILES:
OC(=O)[C@H]1CN(C[C@@H]1c1ccc(cc1)F)Cc1ccccc1
Properties
Complexity:
375
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
299.132g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
299.345g/mol
Monoisotopic Mass:
299.132g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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