tert-butyl 4-(2-chloropropanoyl)piperazine-1-carboxylate

• ChemBase ID: 267832
• Molecular Formular: C12H21ClN2O3
• Molecular Mass: 276.75974
• Monoisotopic Mass: 276.12407022
• SMILES: C(=O)(N1CCN(C(=O)C(Cl)C)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)C(Cl)C)OC(C)(C)C
• InChI: InChI=1S/C12H21ClN2O3/c1-9(13)10(16)14-5-7-15(8-6-14)11(17)18-12(2,3)4/h9H,5-8H2,1-4H3
• InChIKey: WWJSQYTYYVIRAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-chloropropanoyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-chloropropanoyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(2-chloropropanoyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD11931565
• PubChem SID: 164323742
• PubChem CID: 54592563

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2704365
• LogD (pH = 7.4): 1.2704365
• Log P: 1.2704365
• Molar Refractivity: 69.2569 cm^3
• Polarizability: 27.132936 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.302

Product Information

• Purity: 95%