tert-butyl 4-(3-methoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate

• ChemBase ID: 808988
• Molecular Formular: C14H26N2O4
• Molecular Mass: 286.36724
• Monoisotopic Mass: 286.18925732
• SMILES: C(=O)(C(CN1CCN(CC1)C(=O)OC(C)(C)C)C)OC
• Canonical SMILES: COC(=O)C(CN1CCN(CC1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C14H26N2O4/c1-11(12(17)19-5)10-15-6-8-16(9-7-15)13(18)20-14(2,3)4/h11H,6-10H2,1-5H3
• InChIKey: BDEAVZQFIXHXIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-methoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-methoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
• Synonyms: 2-METHYL-3-(4-BOC-PIPERAZIN-1-YL)-PROPIONIC ACID METHYL ESTER

Database IDs

• CAS Number: 886366-38-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.13814011
• LogD (pH = 7.4): 1.2044368
• Log P: 1.3413105
• Molar Refractivity: 75.8662 cm^3
• Polarizability: 30.017082 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%