tert-butyl 3-(3-methoxyphenyl)piperazine-1-carboxylate

• ChemBase ID: 810761
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: C1C(NCCN1C(=O)OC(C)(C)C)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)C1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O3/c1-16(2,3)21-15(19)18-9-8-17-14(11-18)12-6-5-7-13(10-12)20-4/h5-7,10,14,17H,8-9,11H2,1-4H3
• InChIKey: LDTFMMLHCDYQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(3-methoxyphenyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(3-methoxyphenyl)piperazine-1-carboxylate
• Synonyms: 3-(3-METHOXY-PHENYL)-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 886768-09-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6360056
• LogD (pH = 7.4): 2.0233889
• Log P: 2.1809552
• Molar Refractivity: 81.1899 cm^3
• Polarizability: 32.114975 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%