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87120-81-8

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Basic Information
CAS No.: 87120-81-8
Name: 4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-piperidine-1-carboxylic acid tert-butyl ester
Article Data: 28
Molecular Structure:
Molecular Structure of 87120-81-8 (4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-piperidine-1-carboxylic acid tert-butyl ester)
Formula: C17H23N3O3
Molecular Weight: 317.388
Synonyms: 1-(1-tert-butoxycarbonyl-4-piperidinyl)-2-benzimidazolone;1,3-dihydro-1-(1-tert-butyloxycarbonylpiperidin-4-yl)-2H-benzimidazol-2-one;4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-piperidine-1-carboxylic acid tert-butyl ester;tert-Butyl 4-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidine-1-carboxylate;Y6447;4-(2-oxo-2,3-dihydrobenzoimidazol-1-yl)-piperidine-1-carboxylic acid tert-butyl ester;4-(2-Oxo-2,3-dihydro-benzoimidazol-1-yl)-piperidine-l-carboxylic acid tert-butyl ester;4-(2-oxo-2,3-dihydro-benzimidazol-1-yl)-piperidine-1-carboxylic acid tert-butyl ester;
Density: 1.219 g/cm3
Melting Point: 156-159 °C
PSA: 67.59000
LogP: 3.25180
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Specification

The 4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-piperidine-1-carboxylic acid tert-butyl ester is an organic compound with the formula C17H23N3O3. The systematic name of this chemical is tert-butyl 4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidine-1-carboxylate.

The other characteristics of 4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-piperidine-1-carboxylic acid tert-butyl ester can be summarized as: (1)ACD/LogP: 2.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 27; (6)ACD/BCF (pH 7.4): 27; (7)ACD/KOC (pH 5.5): 368; (8)ACD/KOC (pH 7.4): 368; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 61.88 Å2; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 85.732 cm3; (15)Molar Volume: 260.465 cm3; (16)Polarizability: 33.987×10-24 cm3; (17)Surface Tension: 49.091 dyne/cm; (18)Density: 1.219 g/cm3.

People can use the following data to convert to the molecule structure.
1. SMILES:O=C3Nc1ccccc1N3C2CCN(CC2)C(=O)OC(C)(C)C
2. InChI:InChI=1/C17H23N3O3/c1-17(2,3)23-16(22)19-10-8-12(9-11-19)20-14-7-5-4-6-13(14)18-15(20)21/h4-7,12H,8-11H2,1-3H3,(H,18,21) 
3. InChIKey:STEAYGPTLHZMJU-UHFFFAOYAE
4. Std. InChI:InChI=1S/C17H23N3O3/c1-17(2,3)23-16(22)19-10-8-12(9-11-19)20-14-7-5-4-6-13(14)18-15(20)21/h4-7,12H,8-11H2,1-3H3,(H,18,21) 
5. Std. InChIKey:STEAYGPTLHZMJU-UHFFFAOYSA-N