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

• ChemBase ID: 39125
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: C1CN([C@@H]1C(=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-/m0/s1
• InChIKey: JWJVSDZKYYXDDN-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(tert-butoxy)carbonyl]azetidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(tert-butoxycarbonyl)azetidine-2-carboxylic acid
• Synonyms: (S)-N-Boc-Azetidine-2-carboxylic acid; 1-Boc-(S)-azetidine-2-carboxylic acid; 1-Boc-L-azetidine-2-carboxylic acid; Boc-(S)-azetidine-2-carboxylic acid; 1-Boc-(S)-氮杂环丁烷-2-羧酸; 1-Boc-L-氮杂环丁烷-2-羧酸

Database IDs

• CAS Number: 51077-14-6
• MDL Number: MFCD01321011
• PubChem SID: 24887288; 161002432
• PubChem CID: 2734495

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

• Optical Rotation: [α]/D -120.0±2.0°, c = 1 in methanol

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (TLC); 95+%
• Empirical Formula (Hill Notation): C9H15NO4

DETAILS

Sigma Aldrich - 78324

Packaging
500 mg in poly bottle