tert-butyl 3-(4-benzylpiperazin-1-yl)propanoate

• ChemBase ID: 73488
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: N1(Cc2ccccc2)CCN(CC1)CCC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)CCN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H28N2O2/c1-18(2,3)22-17(21)9-10-19-11-13-20(14-12-19)15-16-7-5-4-6-8-16/h4-8H,9-15H2,1-3H3
• InChIKey: WXWDBUNINTTZPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(4-benzylpiperazin-1-yl)propanoate
• IUPAC Traditional name: tert-butyl 3-(4-benzylpiperazin-1-yl)propanoate
• Synonyms: 4-tert-Butyl 3-(4-benzylpiperazino)propionate

Database IDs

• MDL Number: MFCD01765448
• PubChem SID: 162038407
• PubChem CID: 2735658

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.083713196
• LogD (pH = 7.4): 1.6852553
• Log P: 2.676612
• Molar Refractivity: 90.0095 cm^3
• Polarizability: 35.52285 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150°C/0.2mm

Safety Information

• Storage Warning: Irritant