(3S,4R)-1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

CAS: 80909-49-5

Formula: C18H18FNO2

SMILES: OC(=O)[C@@H]1CN(CC2=CC=CC=C2)C[C@H]1C1=CC=C(F)C=C1

IUPAC: (3S,4R)-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

Composition: C (72.22%), H (6.06%), F (6.35%), N (4.68%), O (10.69%)

Molar Mass: 299.345

Atom Count: 40

Heavy Atom Count: 22

Properties

Properties

Common Names	N/A
Aromatic Ring Count	2
Asymmetric Atom Count	2
Exact Mass	299.132156987
Formal Charge	0
FSP3	0.28
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	PBJFFDZRBFEUPB-DLBZAZTESA-N
Lipinski's Rule of Five	1
Molar Refractivity	83.01
Topological Polar Surface Area	40.54
Polarizability	31.93
Ring Count	3
Rotatable Bond Count	4

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