(2R)-1-[(tert-butoxy)carbonyl]azetidine-2-carboxylic acid

• ChemBase ID: 63452
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: N1([C@H](CC1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC[C@@H]1C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C9H15NO4/c1-9(2,3)14-8(13)10-5-4-6(10)7(11)12/h6H,4-5H2,1-3H3,(H,11,12)/t6-/m1/s1
• InChIKey: JWJVSDZKYYXDDN-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-[(tert-butoxy)carbonyl]azetidine-2-carboxylic acid
• IUPAC Traditional name: (2R)-1-(tert-butoxycarbonyl)azetidine-2-carboxylic acid
• Synonyms: (2R)-1-tert-Butoxycarbonylazetidine-2-carboxylic acid; (2S)-1,2-Azetidinedicarboxylic Acid, 1-(1,1-Dimethylethyl) Ester; (S)-1-(tert-Butoxycarbonyl)-azetidine-2-carboxylic Acid; 1-(tert-Butyloxycarbonyl)azetidine-2(S)-carboxylic Acid; N-(tert-Butoxycarbonyl)-L-azetidine-2-carboxylic Acid; N-Boc-L-azetidine-2-carboxylic Acid; (R)-N-Boc-Azetidinecarboxylic acid

Database IDs

• CAS Number: 51077-14-6; 228857-58-7
• MDL Number: MFCD01320888
• PubChem SID: 162029191
• PubChem CID: 7009128

CALCULATED PROPERTIES

• Acid pKa: 3.8953104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9415267
• LogD (pH = 7.4): -2.5473187
• Log P: 0.66868895
• Molar Refractivity: 48.4148 cm^3
• Polarizability: 19.111729 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO; Ethyl Acetate; Methanol
• Apperance: White Solid

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%

DETAILS

Toronto Research Chemicals - B624500

Protected Azetidine derivative.