tert-butyl 4-(pyrrolidine-2-carbonyl)piperazine-1-carboxylate

• ChemBase ID: 261755
• Molecular Formular: C14H25N3O3
• Molecular Mass: 283.3666
• Monoisotopic Mass: 283.18959168
• SMILES: C(=O)(N1CCN(C(=O)C2NCCC2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C1CCCN1)OC(C)(C)C
• InChI: InChI=1S/C14H25N3O3/c1-14(2,3)20-13(19)17-9-7-16(8-10-17)12(18)11-5-4-6-15-11/h11,15H,4-10H2,1-3H3
• InChIKey: MUWOCYONAOKDIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(pyrrolidine-2-carbonyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(pyrrolidine-2-carbonyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(pyrrolidin-2-ylcarbonyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD12912976
• PubChem SID: 164317665
• PubChem CID: 45791885

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9164343
• LogD (pH = 7.4): -2.0677013
• Log P: 0.2905328
• Molar Refractivity: 75.4304 cm^3
• Polarizability: 29.728222 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.931

Product Information

• Purity: 95%