tert-butyl 4-[(2S)-2-aminopropanoyl]piperazine-1-carboxylate

• ChemBase ID: 282426
• Molecular Formular: C12H23N3O3
• Molecular Mass: 257.32932
• Monoisotopic Mass: 257.17394161
• SMILES: C(=O)(N1CCN(C(=O)[C@@H](N)C)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)[C@@H](N)C)OC(C)(C)C
• InChI: InChI=1S/C12H23N3O3/c1-9(13)10(16)14-5-7-15(8-6-14)11(17)18-12(2,3)4/h9H,5-8,13H2,1-4H3/t9-/m0/s1
• InChIKey: NZRXVNBASOFPND-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(2S)-2-aminopropanoyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(2S)-2-aminopropanoyl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[(2S)-2-aminopropanoyl]piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD18089552
• PubChem SID: 180667957
• PubChem CID: 28505554

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8411453
• LogD (pH = 7.4): -1.211564
• Log P: -0.1910371
• Molar Refractivity: 67.8634 cm^3
• Polarizability: 26.779377 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.227

Product Information

• Purity: 95%