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1-(tert-butoxycarbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylic acid

1-(tert-butoxycarbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylic acid

Formula: C18H22F3NO4

SMILES: CC(C)(C)OC(=O)N1CCCC1(CC1=CC(=CC=C1)C(F)(F)F)C(O)=O

IUPAC: 1-[(tert-butoxy)carbonyl]-2-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylic acid

InChI: InChI=1/C18H22F3NO4/c1-16(2,3)26-15(25)22-9-5-8-17(22,14(23)24)11-12-6-4-7-13(10-12)18(19,20)21/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,23,24)

Composition: C (57.90%), H (5.94%), F (15.26%), N (3.75%), O (17.14%)

Molar Mass: 373.372

Atom Count: 48

Heavy Atom Count: 26

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 1
Exact Mass 373.150092681
Formal Charge 0
FSP3 0.56
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey WXGUGSIKOXDJSI-UHFFFAOYNA-N
Lipinski's Rule of Five 1
Molar Refractivity 88.37
Topological Polar Surface Area 66.84
Polarizability 33.48
Ring Count 2
Rotatable Bond Count 6

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