tert-butyl 4-(3-aminopropanoyl)piperazine-1-carboxylate

• ChemBase ID: 282425
• Molecular Formular: C12H23N3O3
• Molecular Mass: 257.32932
• Monoisotopic Mass: 257.17394161
• SMILES: C(=O)(N1CCN(C(=O)CCN)CC1)OC(C)(C)C
• Canonical SMILES: NCCC(=O)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23N3O3/c1-12(2,3)18-11(17)15-8-6-14(7-9-15)10(16)4-5-13/h4-9,13H2,1-3H3
• InChIKey: IAVGDVAEJBSATD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-aminopropanoyl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-aminopropanoyl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(3-aminopropanoyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD10011053
• PubChem SID: 180667956
• PubChem CID: 28505605

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.45684
• LogD (pH = 7.4): -2.2341025
• Log P: -0.5227886
• Molar Refractivity: 68.0689 cm^3
• Polarizability: 26.779377 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.138

Product Information

• Purity: 95%