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578021-55-3

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Basic Information
CAS No.: 578021-55-3
Name: 1,4-Piperidinedicarboxylic acid, 4-ethyl-, 1-(1,1-dimethylethyl) 4-methyl ester
Article Data: 3
Molecular Structure:
Molecular Structure of 578021-55-3 (1,4-Piperidinedicarboxylic acid, 4-ethyl-, 1-(1,1-dimethylethyl) 4-methyl ester)
Formula: C14H25NO4
Molecular Weight: 271.357
Synonyms: Methyl N-Boc-4-ethylpiperidine-4-carboxylate;
Density: 1.05 g/cm3
Boiling Point: 329.872 °C at 760 mmHg
Flash Point: 153.302 °C
PSA: 55.84000
LogP: 2.52460
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Specification

The systematic name of Methyl N-Boc-4-ethylpiperidine-4-carboxylate is O1-tert-butyl O4-methyl 4-ethylpiperidine-1,4-dicarboxylate. With the CAS registry number 578021-55-3, it is also named as 1,4-Piperidinedicarboxylicacid, 4-ethyl-, 1-(1,1-dimethylethyl) 4-methyl ester. The product's molecular formula is C14H25NO4 and its molecular weight is 271.35. 

The other characteristics of Methyl N-Boc-4-ethylpiperidine-4-carboxylate can be summarized as: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.647; (4)ACD/LogD (pH 7.4): 2.647; (5)ACD/BCF (pH 5.5): 60.445; (6)ACD/BCF (pH 7.4): 60.445; (7)ACD/KOC (pH 5.5): 655.707; (8)ACD/KOC (pH 7.4): 655.707; (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: 1.467; (14)Molar Refractivity: 71.622 cm3; (15)Molar Volume: 258.313 cm3; (16)Polarizability: 28.393×10-24cm3; (17)Surface Tension: 35.644 dyne/cm; (18)Density: 1.05 g/cm3; (19)Flash Point: 153.302 °C; (20)Enthalpy of Vaporization: 57.24 kJ/mol; (21)Boiling Point: 329.872 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:CCC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC
(2)InChI:InChI=1/C14H25NO4/c1-6-14(11(16)18-5)7-9-15(10-8-14)12(17)19-13(2,3)4/h6-10H2,1-5H3
(3)InChIKey:XTVJBGBETZFXJR-UHFFFAOYAD
(4)Std. InChI:InChI=1S/C14H25NO4/c1-6-14(11(16)18-5)7-9-15(10-8-14)12(17)19-13(2,3)4/h6-10H2,1-5H3
(5)Std. InChIKey:XTVJBGBETZFXJR-UHFFFAOYSA-N