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Ethyl N-Boc-4-oxopyrrolidine-3-carboxylate

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Name

Ethyl N-Boc-4-oxopyrrolidine-3-carboxylate

EINECS N/A
CAS No. 146256-98-6 Density 1.182 g/cm3
PSA 72.91000 LogP 0.92340
Solubility N/A Melting Point 54.0 to 59.0 °C
Formula C12H19NO5 Boiling Point 348 °C at 760 mmHg
Molecular Weight 257.287 Flash Point 164.3 °C
Transport Information N/A Appearance N/A
Safety 36 Risk Codes 36/38
Molecular Structure Molecular Structure of 146256-98-6 (Ethyl N-Boc-4-Oxopyrrolidine-3-carboxylate) Hazard Symbols N/A
Synonyms

Ethyl 1-tert-butyloxycarbonyl-4-oxopyrrolidine-3-carboxylate;

Article Data 1

Ethyl N-Boc-4-oxopyrrolidine-3-carboxylate Specification

The Ethyl N-Boc-4-oxopyrrolidine-3-carboxylate is an organic compound with the formula C12H19NO5. The IUPAC name of this chemical is 1-O-tert-butyl 3-O-ethyl 4-oxopyrrolidine-1,3-dicarboxylate. With the CAS registry number 146256-98-6, it is also named as Ethyl 1-tert-butyloxycarbonyl-4-oxopyrrolidine-3-carboxylate. The product's categories are Amino Acids and Derivatives; Carbonyl Compounds; Chiral Chemicals. 

The other characteristics of Ethyl N-Boc-4-oxopyrrolidine-3-carboxylate can be summarized as: (1)ACD/LogP: 0.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.86; (4)ACD/LogD (pH 7.4): 0.86; (5)ACD/BCF (pH 5.5): 2.63; (6)ACD/BCF (pH 7.4): 2.63; (7)ACD/KOC (pH 5.5): 69.54; (8)ACD/KOC (pH 7.4): 69.52; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.486; (13)Molar Refractivity: 62.54 cm3; (14)Molar Volume: 217.5 cm3; (15)Polarizability: 24.79×10-24 cm3; (16)Surface Tension: 43.2 dyne/cm; (17)Enthalpy of Vaporization: 59.24 kJ/mol; (18)Vapour Pressure: 5.17E-05 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Tautomer: Count 5; (21)Exact Mass: 257.126323; (22)MonoIsotopic Mass: 257.126323; (23)Topological Polar Surface Area: 72.9; (24)Heavy Atom Count: 18; (25)Complexity: 358.

People can use the following data to convert to the molecule structure. 
1. SMILES:O=C(OC(C)(C)C)N1CC(=O)C(C(=O)OCC)C1
2. InChI:InChI=1/C12H19NO5/c1-5-17-10(15)8-6-13(7-9(8)14)11(16)18-12(2,3)4/h8H,5-7H2,1-4H3
3. InChIKey:CWRFSVAKVCSOPI-UHFFFAOYAI
4. Std. InChI:InChI=1S/C12H19NO5/c1-5-17-10(15)8-6-13(7-9(8)14)11(16)18-12(2,3)4/h8H,5-7H2,1-4H3
5. Std. InChIKey:CWRFSVAKVCSOPI-UHFFFAOYSA-N

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