2-[(tert-butoxycarbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

2-[(tert-butoxycarbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

CAS: 114873-07-3

Formula: C15H18F3NO4

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

IUPAC: 2-{[(tert-butoxy)carbonyl]amino}-3-[4-(trifluoromethyl)phenyl]propanoic acid

InChI: InChI=1/C15H18F3NO4/c1-14(2,3)23-13(22)19-11(12(20)21)8-9-4-6-10(7-5-9)15(16,17)18/h4-7,11H,8H2,1-3H3,(H,19,22)(H,20,21)

Composition: C (54.05%), H (5.44%), F (17.10%), N (4.20%), O (19.20%)

Molar Mass: 333.307

Atom Count: 41

Heavy Atom Count: 23

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	333.118792553
Formal Charge	0
FSP3	0.47
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	SMVCCWNHCHCWAZ-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	75.96
Topological Polar Surface Area	75.63
Polarizability	28.75
Ring Count	1
Rotatable Bond Count	7

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