ChemSpider 2D Image | Benzyl 4-{[ethyl(L-valyl)amino]methyl}-1-piperidinecarboxylate | C21H33N3O3

Benzyl 4-{[ethyl(L-valyl)amino]methyl}-1-piperidinecarboxylate

  • Molecular FormulaC21H33N3O3
  • Average mass375.505 Da
  • Monoisotopic mass375.252197 Da
  • ChemSpider ID28298072

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1353995-29-5 [RN]
1-Piperidinecarboxylic acid, 4-[[[(2S)-2-amino-3-methyl-1-oxobutyl]ethylamino]methyl]-, phenylmethyl ester [ACD/Index Name]
4-{[Éthyl(L-valyl)amino]méthyl}-1-pipéridinecarboxylate de benzyle [French] [ACD/IUPAC Name]
BENZYL 4-{[(2S)-2-AMINO-N-ETHYL-3-METHYLBUTANAMIDO]METHYL}PIPERIDINE-1-CARBOXYLATE
Benzyl 4-{[ethyl(L-valyl)amino]methyl}-1-piperidinecarboxylate [ACD/IUPAC Name]
Benzyl-4-{[ethyl(L-valyl)amino]methyl}-1-piperidincarboxylat [German] [ACD/IUPAC Name]
(S)-Benzyl 4-((2-amino-N-ethyl-3-methylbutanamido)methyl)piperidine-1-carboxylate
4-{[((S)-2-Amino-3-methyl-butyryl)-ethyl-amino]-methyl }-piperidine-1-carboxylic acid benzyl ester
4-{[((S)-2-Amino-3-methylbutyryl)ethylamino]methyl}piperidine-1-carboxylic acid benzyl ester
4-{[((S)-2-Amino-3-methyl-butyryl)-ethyl-amino]-methyl}piperidine-1-carboxylic acid benzyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 517.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 267.0±25.9 °C
Index of Refraction: 1.536
Molar Refractivity: 106.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.61
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 6.79
ACD/KOC (pH 7.4): 80.95
Polar Surface Area: 76 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 44.7±3.0 dyne/cm
Molar Volume: 341.2±3.0 cm3

Click to predict properties on the Chemicalize site


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