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(3R,4R)-1-(tert-butoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid; (3S,4S)-1-(tert-butoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3R,4R)-1-(tert-butoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid; (3S,4S)-1-(tert-butoxycarbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

CAS: 1212064-03-3

Formula: C22H32F6N2O8

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

IUPAC: (3R,4R)-1-[(tert-butoxy)carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid; (3S,4S)-1-[(tert-butoxy)carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

InChI: InChI=1S/2C11H16F3NO4/c2*1-10(2,3)19-9(18)15-4-6(8(16)17)7(5-15)11(12,13)14/h2*6-7H,4-5H2,1-3H3,(H,16,17)/t2*6-,7-/m10/s1

Composition: C (46.65%), H (5.69%), F (20.12%), N (4.95%), O (22.59%)

Molar Mass: 566.494

Atom Count: 70

Heavy Atom Count: 38

Properties
Properties
Common Names N/A
Aromatic Ring Count 0
Asymmetric Atom Count 4
Exact Mass 566.206284976
Formal Charge 0
FSP3 0.82
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey QURKTCNBHYKPOG-IBPYSEMRSA-N
Lipinski's Rule of Five
Molar Refractivity 58.57
Topological Polar Surface Area 66.84
Polarizability 22.37
Ring Count 2
Rotatable Bond Count 8

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Purity LeadTime CAS PacketSize UnitPrice
95% 1 Day 1212064-03-3 $173.73-$871.14$173.73$347.23$871.14
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