CAS No.146256-98-6,Ethyl N-Boc-4-Oxopyrrolidine-3-carboxylate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	146256-98-6
Name:	Ethyl N-Boc-4-Oxopyrrolidine-3-carboxylate
Article Data:	1

Formula:	C₁₂H₁₉NO₅
Molecular Weight:	257.287
Synonyms:	Ethyl 1-tert-butyloxycarbonyl-4-oxopyrrolidine-3-carboxylate;
Density:	1.182 g/cm³
Melting Point:	54.0 to 59.0 °C
Boiling Point:	348 °C at 760 mmHg
Flash Point:	164.3 °C
Risk Codes:	36/38
Safety:	36
PSA:	72.91000
LogP:	0.92340

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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