(2S,4S)-1-(tert-butoxycarbonyl)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylic acid

(2S,4S)-1-(tert-butoxycarbonyl)-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylic acid

CAS: 1217642-26-6

Formula: C16H19ClFNO5

SMILES: CC(C)(C)OC(=O)N1C[C@H](C[C@H]1C(O)=O)OC1=C(Cl)C=CC(F)=C1

IUPAC: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-(2-chloro-5-fluorophenoxy)pyrrolidine-2-carboxylic acid

InChI: InChI=1S/C16H19ClFNO5/c1-16(2,3)24-15(22)19-8-10(7-12(19)14(20)21)23-13-6-9(18)4-5-11(13)17/h4-6,10,12H,7-8H2,1-3H3,(H,20,21)/t10-,12-/m0/s1

Composition: C (53.42%), H (5.32%), Cl (9.85%), F (5.28%), N (3.89%), O (22.23%)

Molar Mass: 359.78

Atom Count: 43

Heavy Atom Count: 24

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	2
Exact Mass	359.0935786
Formal Charge	0
FSP3	0.5
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	DMTRTXTXRRTDRR-JQWIXIFHSA-N
Lipinski's Rule of Five	1
Molar Refractivity	83.66
Topological Polar Surface Area	76.07
Polarizability	32.88
Ring Count	2
Rotatable Bond Count	5

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