2-(1-{[(tert-butoxy)carbonyl]amino}cyclobutyl)acetic acid

• ChemBase ID: 285685
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C(=O)(NC1(CC(=O)O)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(NC1(CCC1)CC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-10(2,3)16-9(15)12-11(5-4-6-11)7-8(13)14/h4-7H2,1-3H3,(H,12,15)(H,13,14)
• InChIKey: NGHWWOXFYMDOPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[(tert-butoxy)carbonyl]amino}cyclobutyl)acetic acid
• IUPAC Traditional name: {1-[(tert-butoxycarbonyl)amino]cyclobutyl}acetic acid
• Synonyms: 2-(1-{[(tert-butoxy)carbonyl]amino}cyclobutyl)acetic acid

Database IDs

• MDL Number: MFCD13249390
• PubChem SID: 180671216
• PubChem CID: 10751878

CALCULATED PROPERTIES

• Acid pKa: 4.5019383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37718117
• LogD (pH = 7.4): -1.3918768
• Log P: 1.4155365
• Molar Refractivity: 57.2776 cm^3
• Polarizability: 22.755922 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.838

Product Information

• Purity: 95%