(1S,4R,5S)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.1.0]pentane-5-carboxylic acid

• ChemBase ID: 282220
• Molecular Formular: C10H15NO4
• Molecular Mass: 213.2304
• Monoisotopic Mass: 213.10010797
• SMILES: [C@H]1([C@@H]2[C@H]1CN2C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1[C@H]2[C@@H]1N(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H15NO4/c1-10(2,3)15-9(14)11-4-5-6(7(5)11)8(12)13/h5-7H,4H2,1-3H3,(H,12,13)/t5-,6-,7-/m0/s1
• InChIKey: APYUCTKXUWRVCB-ACZMJKKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R,5S)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.1.0]pentane-5-carboxylic acid
• IUPAC Traditional name: (1S,4R,5S)-2-(tert-butoxycarbonyl)-2-azabicyclo[2.1.0]pentane-5-carboxylic acid
• Synonyms: (1S,4R,5S)-2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.1.0]pentane-5-carboxylic acid

Database IDs

• MDL Number: MFCD17480498
• PubChem SID: 180667751
• PubChem CID: 50986391

CALCULATED PROPERTIES

• Acid pKa: 4.224178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8728714
• LogD (pH = 7.4): -2.5939014
• Log P: 0.4229591
• Molar Refractivity: 51.0258 cm^3
• Polarizability: 20.227371 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.049

Product Information

• Purity: 95%