3-Pyrrolidineaceticacid, 1-[(1,1-dimethylethoxy)carbonyl]-, (3S)- (204688-61-9)

The (S)-1-N-Boc-3-pyrrolidineacetic acid, with the CAS registry number 204688-61-9, is also known as (S)-1-Boc-3-pyrrolidineacetic acid and (S)-(1-Boc-pyrrolidin-3-yl)acetic acid. This chemical's molecular formula is C₁₁H₁₉NO₄ and molecular weight is 229.27. What's more, its systematic name is called [(3S)-1-(Tert-butoxycarbonyl)pyrrolidin-3-yl]acetic acid.

Physical properties about (S)-1-N-Boc-3-pyrrolidineacetic acid are:(1) ACD/LogP: 0.88; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -0.02; (4) ACD/LogD (pH 7.4): -1.82; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 8.99; (8) ACD/KOC (pH 7.4): 1; (9) #H bond acceptors: 5; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 4; (12) Polar Surface Area: 55.84 Å²; (13) Index of Refraction: 1.491; (14) Molar Refractivity: 57.71 cm³; (15) Molar Volume: 199.1 cm³; (16) Surface Tension: 42.7 dyne/cm; (17) Density: 1.151 g/cm³; (18) Flash Point: 169.9 °C; (19) Enthalpy of Vaporization: 66.22 kJ/mol; (20) Boiling Point: 357.4 °C at 760 mmHg; (21) Vapour Pressure: 4.5E-06 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)N1C[C@@H](CC1)CC(=O)O
(2) InChI: InChI=1/C11H19NO4/c1-11(2,3)16-10(15)12-5-4-8(7-12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m0/s1
(3) InChIKey: SKEXQIJIXQSFRX-QMMMGPOBBE