1-benzyl 4-tert-butyl (2R)-2-(aminomethyl)piperazine-1,4-dicarboxylate

• ChemBase ID: 280905
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1(C(=O)OCc2ccccc2)[C@@H](CN(C(=O)OC(C)(C)C)CC1)CN
• Canonical SMILES: NC[C@@H]1CN(CCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H27N3O4/c1-18(2,3)25-16(22)20-9-10-21(15(11-19)12-20)17(23)24-13-14-7-5-4-6-8-14/h4-8,15H,9-13,19H2,1-3H3/t15-/m1/s1
• InChIKey: UPAFWAIJOIWWEZ-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 4-tert-butyl (2R)-2-(aminomethyl)piperazine-1,4-dicarboxylate
• IUPAC Traditional name: 1-benzyl 4-tert-butyl (2R)-2-(aminomethyl)piperazine-1,4-dicarboxylate
• Synonyms: 1-benzyl 4-tert-butyl (2R)-2-(aminomethyl)piperazine-1,4-dicarboxylate

Database IDs

• MDL Number: MFCD09971768
• PubChem SID: 180666436
• PubChem CID: 25324820

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0506387
• LogD (pH = 7.4): 0.42520258
• Log P: 1.770876
• Molar Refractivity: 93.866 cm^3
• Polarizability: 37.0425 Å^3
• Polar Surface Area: 85.1 Å^2
• Rotatable Bonds: 6

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.717

Product Information

• Purity: 95%