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890849-78-2

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Basic Information
CAS No.: 890849-78-2
Name: 1-N-BOC-4-(3-CBZ-AMINO-3-METHOXYCARBONYLALLYL)-PIPERIDINE
Article Data: 2
Molecular Structure:
Molecular Structure of 890849-78-2 (1-N-BOC-4-(3-CBZ-AMINO-3-METHOXYCARBONYLALLYL)-PIPERIDINE)
Formula: C23H32N2O6
Molecular Weight: 432.517
Synonyms: 1-Piperidinecarboxylicacid, 4-[4-methoxy-4-oxo-3-[[(phenylmethoxy)carbonyl]amino]-2-butenyl]-,1,1-dimethylethyl ester (9CI);
Density: 1.154g/cm3
Boiling Point: 550.2 °C at 760 mmHg
Flash Point: 286.6 °C
PSA: 94.17000
LogP: 4.33570
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Specification

The 1-Piperidinecarboxylicacid, 4-[4-methoxy-4-oxo-3-[[(phenylmethoxy)carbonyl]amino]-2-buten-1-yl]-,1,1-dimethylethyl ester, with CAS registry number 890849-78-2, has the systematic name of tert-butyl 4-[(E)-3-benzyloxycarbonylamino-4-methoxy-4-oxo-but-2-enyl]piperidine-1-carboxylate. And the chemical formula of this chemical is C23H32N2O6.

Physical properties of 1-Piperidinecarboxylicacid, 4-[4-methoxy-4-oxo-3-[[(phenylmethoxy)carbonyl]amino]-2-buten-1-yl]-,1,1-dimethylethyl ester: (1)ACD/LogP: 4.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.16; (4)ACD/LogD (pH 7.4): 4.15; (5)#H bond acceptors: 8; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 10; (8)Polar Surface Area: 94.17 Å2; (9)Index of Refraction: 1.528; (10)Molar Refractivity: 115.46 cm3; (11)Molar Volume: 374.7 cm3; (12)Polarizability: 45.77×10-24cm3; (13)Surface Tension: 43.9 dyne/cm; (14)Enthalpy of Vaporization: 83.02 kJ/mol; (15)Vapour Pressure: 3.73E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)C(/NC(=O)OCc1ccccc1)=C\CC2CCN(CC2)C(=O)OC(C)(C)C
(2)InChI: InChI=1/C23H32N2O6/c1-23(2,3)31-22(28)25-14-12-17(13-15-25)10-11-19(20(26)29-4)24-21(27)30-16-18-8-6-5-7-9-18/h5-9,11,17H,10,12-16H2,1-4H3,(H,24,27)/b19-11+
(3)InChIKey: SCHCJHPSZPXPGN-YBFXNURJBF
(4)Std. InChI: InChI=1S/C23H32N2O6/c1-23(2,3)31-22(28)25-14-12-17(13-15-25)10-11-19(20(26)29-4)24-21(27)30-16-18-8-6-5-7-9-18/h5-9,11,17H,10,12-16H2,1-4H3,(H,24,27)/b19-11+
(5)Std. InChIKey: SCHCJHPSZPXPGN-YBFXNURJSA-N