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(S)-N-Boc-2-pyrrolidone-5-carboxylic acid tert-butyl ester

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Name

(S)-N-Boc-2-pyrrolidone-5-carboxylic acid tert-butyl ester

EINECS N/A
CAS No. 91229-91-3 Density 1.102
PSA 72.91000 LogP 2.19210
Solubility N/A Melting Point 55.0 to 59.0 °C
Formula C14H23NO5 Boiling Point 396.9 °C at 760 mmHg
Molecular Weight 285.34 Flash Point 193.9 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 91229-91-3 ((S)-N-ALPHA-T-BUTYLOXYCARBONYL-PYROGLUTAMIC ACID T-BUTYL ESTER) Hazard Symbols N/A
Synonyms

1,2-Pyrrolidinedicarboxylicacid, 5-oxo-, bis(1,1-dimethylethyl) ester, (2S)- (9CI);1,2-Pyrrolidinedicarboxylic acid, 5-oxo-, bis(1,1-dimethylethyl) ester, (S)-;N-tert-Butoxycarbonylpyroglutamic acid tert-butyl ester;tert-ButylN-(tert-butoxycarbonyl)pyroglutamate;

Article Data 37

(S)-N-Boc-2-pyrrolidone-5-carboxylic acid tert-butyl ester Specification

The (S)-N-Boc-2-pyrrolidone-5-carboxylic acid tert-butyl ester , with cas registry number of 91229-91-3, is a kind of categories of chiral; Chiral Reagent . It is also known as 1-pyrrolidinecarboxylic acid, 2-(2,2-dimethyl-1-oxopropyl)-5-oxo-, 1,1-dimethylethyl ester, (2S)- . Its systematic name is called tert-butyl (2S)-2-(2,2-dimethylpropanoyl)-5-oxo-pyrrolidine-1-carboxylate .

Physical properties about this chemical are: (1) ACD/LogP: 0.75 ; (2) # of Rule of 5 Violations: 0 ; (3) ACD/LogD (pH 5.5): 0.75 ; (4) ACD/LogD (pH 7.4): 0.75 ; (5) ACD/BCF (pH 5.5): 2.2 ; (6) ACD/BCF (pH 7.4): 2.2 ; (7) ACD/KOC (pH 5.5): 61.19 ; (8) ACD/KOC (pH 7.4): 61.19 ; (9) #H bond acceptors: 5 ; (10) #H bond donors: 0 ; (11) #Freely Rotating Bonds: 4 ; (12) Polar Surface Area: 63.68 Å2 ; (13) Index of Refraction: 1.485 ; (14) Molar Refractivity: 70.02 cm3 ; (15) Molar Volume: 244.2 cm3 ; (16) Surface Tension: 39.9 dyne/cm ; (17) Density: 1.102 g/cm3 ; (18) Flash Point: 193.9 °C ; (19) Enthalpy of Vaporization: 64.73 kJ/mol ; (20) Boiling Point: 396.9 °C at 760 mmHg ; (21) Vapour Pressure: 1.65E-06 mmHg at 25°C.

In addition, you could convert the following data information into the molecular structure:
(1) SMILES:CC(C)(C)C(=O)[C@@H]1CCC(=O)N1C(=O)OC(C)(C)C;
(2) InChI:InChI=1/C14H23NO4/c1-13(2,3)11(17)9-7-8-10(16)15(9)12(18)19-14(4,5)6/h9H,7-8H2,1-6H3/t9-/m0/s1 ;
(3) InChIKey:BDOFRTXOROFXLO-VIFPVBQEBL

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