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174060-99-2

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Basic Information
CAS No.: 174060-99-2
Name: (2S,4S)-N-Boc-4-hydroxy-3,3-dimethylpyrrolidine-2-carboxylic acid
Article Data: 2
Cas Database
Molecular Structure:
Molecular Structure of 174060-99-2 ((2S,4S)-N-Boc-4-hydroxy-3,3-dimethylpyrrolidine-2-carboxylic acid)
Formula: C12H21NO5
Molecular Weight: 259.302
Synonyms: 1,2-Pyrrolidinedicarboxylicacid, 4-hydroxy-3,3-dimethyl-, 1-(1,1-dimethylethyl) ester, (2S-cis)-;
Density: 1.208 g/cm3
Boiling Point: 392.123 °C at 760 mmHg
Flash Point: 190.95 °C
PSA: 87.07000
LogP: 1.01530
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Specification

The (2S,4S)-N-Boc-4-hydroxy-3,3-dimethylpyrrolidine-2-carboxylic acid, with the CAS registry number 174060-99-2, is also known as (2S,4S)-1-(tert-Butoxycarbonyl)-4-hydroxy-3,3-dimethylpyrrolidine-2-carboxylic acid. This chemical's molecular formula is C12H21NO5 and molecular weight is 259.30. Its systematic name is called (4S)-1-(tert-butoxycarbonyl)-4-hydroxy-3,3-dimethyl-L-proline.

Physical properties of (2S,4S)-N-Boc-4-hydroxy-3,3-dimethylpyrrolidine-2-carboxylic acid: (1)ACD/LogP: 1.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): -3; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.507; (13)Molar Refractivity: 63.847 cm3; (14)Molar Volume: 214.609 cm3; (15)Surface Tension: 46.567 dyne/cm; (16)Density: 1.208 g/cm3; (17)Flash Point: 190.95 °C; (18)Enthalpy of Vaporization: 74.21 kJ/mol; (19)Boiling Point: 392.123 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1[C@H](C(=O)O)C([C@H](O)C1)(C)C
(2)InChI: InChI=1/C12H21NO5/c1-11(2,3)18-10(17)13-6-7(14)12(4,5)8(13)9(15)16/h7-8,14H,6H2,1-5H3,(H,15,16)/t7-,8-/m1/s1
(3)InChIKey: KHLBNVGMWMAGJM-HTQZYQBOBW