CAS No.161183-22-8,(3R,4S)-1-tert-Butoxycarbonyl-3-acetoxy-4-phenyl-2-azetidinone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	161183-22-8
Name:	(3R,4S)-1-tert-Butoxycarbonyl-3-acetoxy-4-phenyl-2-azetidinone

Formula:	C₁₆H₁₉NO₅
Molecular Weight:	305.33
Synonyms:	1-Azetidinecarboxylicacid, 3-(acetyloxy)-2-oxo-4-phenyl-, 1,1-dimethylethyl ester, (3R-cis)-;tert-butyl (3R,4S)-3-(acetyloxy)-2-oxo-4-phenylazetidine-1-carboxylate;1-azetidinecarboxylic acid, 3-(acetyloxy)-2-oxo-4-phenyl-, 1,1-dimethylethyl ester, (3R,4S)-;tert-Butyl (3R,4S)-3-acetoxy-2-oxo-4-phenylazetidine-1-carboxylate;(3R,4S)-1-tert-Butoxycarbonyl-3-acetoxy-4-phenyl-2-azetidinone;
Density:	1.237 g/cm³
Boiling Point:	449.035 °C at 760 mmHg
Flash Point:	225.369 °C
PSA:	72.91000
LogP:	2.37460

Synthetic route

: 161183-22-8
C16H19NO5

: C38H48O13

: C52H65NO17

Conditions

Conditions	Yield
Stage #1: C38H48O13 In tetrahydrofuran at -50 - -40℃; for 0.5 - 1h; Alkaline conditions; Stage #2: C16H19NO5 In trifluoroacetic acid-d1 at 0℃; for 1 - 3h;

: 161183-22-8
C16H19NO5

: 32981-86-5
10-deacetylbaccatin III

: 24424-99-5
di-tert-butyl dicarbonate

: 1056998-48-1
C55H71NO19

Conditions

Conditions	Yield
Stage #1: 10-deacetylbaccatin III; di-tert-butyl dicarbonate In tetrahydrofuran at 20℃; for 0.5 - 2h; Argon atmosphere; Stage #2: C16H19NO5 In tetrahydrofuran at -50 - 0℃; for 1.5 - 4h;
Stage #1: 10-deacetylbaccatin III; di-tert-butyl dicarbonate In tetrahydrofuran at 20℃; Alkaline conditions; Inert atmosphere; Stage #2: C16H19NO5 In tetrahydrofuran at -50 - 0℃; Inert atmosphere; Alkaline conditions;

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Specification

The (3R,4S)-1-tert-Butoxycarbonyl-3-acetoxy-4-phenyl-2-azetidinone, with the cas registry number 161183-22-8, has the systematic name of tert-butyl (3R,4S)-3-(acetyloxy)-2-oxo-4-phenylazetidine-1-carboxylate. And the molecular formula of the chemical is C₁₆H₁₉NO₅.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 6; (6)ACD/BCF (pH 7.4): 6; (7)ACD/KOC (pH 5.5): 128; (8)ACD/KOC (pH 7.4): 128; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 72.91 Å²; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 78.687 cm³; (15)Molar Volume: 246.75 cm³; (16)Polarizability: 31.194×10^-24cm³; (17)Surface Tension: 48.014 dyne/cm; (18)Density: 1.237 g/cm³; (19)Flash Point: 225.369 °C; (20)Enthalpy of Vaporization: 70.765 kJ/mol; (21)Boiling Point: 449.035 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2N(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)[C@H]2OC(=O)C
(2)InChI: InChI=1/C16H19NO5/c1-10(18)21-13-12(11-8-6-5-7-9-11)17(14(13)19)15(20)22-16(2,3)4/h5-9,12-13H,1-4H3/t12-,13+/m0/s1
(3)InChIKey: UXAJYQMKDOKJIF-QWHCGFSZBA