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Ethyl (R)-1-Boc-nipecotate

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Name

Ethyl (R)-1-Boc-nipecotate

EINECS
CAS No. 194726-40-4 Density 1.078 g/cm3
Solubility Melting Point
Formula C13H23NO4 Boiling Point 323.885 °C at 760 mmHg
Molecular Weight 257.33 Flash Point 149.681 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 194726-40-4 (1,3-Piperidinedicarboxylicacid, 1-(1,1-dimethylethyl) 3-ethyl ester, (3R)-) Hazard Symbols
Synonyms

1,3-Piperidinedicarboxylicacid, 1-(1,1-dimethylethyl) 3-ethyl ester, (R)-;(R)-1-(tert-Butoxycarbonyl)-piperidine-3-carboxylicacid ethyl ester;Ethyl (3R)-1-tert-butoxycarbonyl-3-piperidinecarboxylate;Ethyl (R)-N-Boc-nipecotate;

 

Ethyl (R)-1-Boc-nipecotate Specification

The Ethyl (R)-1-Boc-nipecotate, with the cas registry number of 194726-40-4, is also known as Ethyl (3R)-1-tert-butoxycarbonyl-3-piperidinecarboxylate and (R)-1,3-Piperidinedicarboxylic acid 1-tert-butyl 3-ethyl ester. This chemical's molecular formula is C13H23NO4 and formula weight is 257.33. What's more, both its IUPAC name and systematic name are the same which is called 1-tert-Butyl 3-ethyl (3R)-piperidine-1,3-dicarboxylate.

Physical properties about this chemical are: (1)ACD/LogP: 2.09; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.08; (4)ACD/LogD (pH 7.4): 2.08; (5)ACD/BCF (pH 5.5): 22.61; (6)ACD/BCF (pH 7.4): 22.61; (7)ACD/KOC (pH 5.5): 324.4; (8)ACD/KOC (pH 7.4): 324.4; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.473; (14)Molar Refractivity: 67.02 cm3; (15)Molar Volume: 238.8 cm3; (16)Surface Tension: 37.9 dyne/cm; (17)Density: 1.077 g/cm3; (18)Flash Point: 149.7 °C; (19)Enthalpy of Vaporization: 56.59 kJ/mol; (20)Boiling Point: 323.9 °C at 760 mmHg; (21)Vapour Pressure: 0.000254 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1CCC[C@@H](C(=O)OCC)C1;
(2)InChI: InChI=1/C13H23NO4/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m1/s1;
(3)InChIKey: YCXCRFGBFZTUSU-SNVBAGLBBY;
(4)Std. InChI: InChI=1S/C13H23NO4/c1-5-17-11(15)10-7-6-8-14(9-10)12(16)18-13(2,3)4/h10H,5-9H2,1-4H3/t10-/m1/s1;
(5)Std. InChIKey: YCXCRFGBFZTUSU-SNVBAGLBSA-N.

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