tert-butyl (2R)-2-[(benzyloxy)methyl]piperazine-1-carboxylate

• ChemBase ID: 77680
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: N1(C(=O)OC(C)(C)C)CCNC[C@@H]1COCc1ccccc1
• Canonical SMILES: O=C(N1CCNC[C@@H]1COCc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-10-9-18-11-15(19)13-21-12-14-7-5-4-6-8-14/h4-8,15,18H,9-13H2,1-3H3/t15-/m1/s1
• InChIKey: JCGBMAPLKMXMKO-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-[(benzyloxy)methyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-[(benzyloxy)methyl]piperazine-1-carboxylate
• Synonyms: tert-Butyl (2R)-2-[(benzyloxy)methyl]piperazine-1-carboxylate; (2R)-2-[(Benzyloxy)methyl]piperazine, N1-BOC protected

Database IDs

• CAS Number: 740806-54-6
• MDL Number: MFCD06858470
• PubChem SID: 162042552
• PubChem CID: 17750452

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.107491136
• LogD (pH = 7.4): 1.8015759
• Log P: 2.291651
• Molar Refractivity: 85.7702 cm^3
• Polarizability: 33.971107 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon