(2S)-1-[(tert-butoxy)carbonyl]-4,4-difluoropyrrolidine-2-carboxylic acid

• ChemBase ID: 64706
• Molecular Formular: C10H15F2NO4
• Molecular Mass: 251.2272064
• Monoisotopic Mass: 251.09691441
• SMILES: C1C(CN([C@@H]1C(=O)O)C(=O)OC(C)(C)C)(F)F
• Canonical SMILES: O=C(N1CC(C[C@H]1C(=O)O)(F)F)OC(C)(C)C
• InChI: InChI=1S/C10H15F2NO4/c1-9(2,3)17-8(16)13-5-10(11,12)4-6(13)7(14)15/h6H,4-5H2,1-3H3,(H,14,15)/t6-/m0/s1
• InChIKey: WTMZYKCXBXPVPT-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(tert-butoxy)carbonyl]-4,4-difluoropyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(tert-butoxycarbonyl)-4,4-difluoropyrrolidine-2-carboxylic acid
• Synonyms: N-Boc-4,4-difluoro-L-proline; (S)-1-(tert-Butoxycarbonyl)-4,4-difluoropyrrolidine-2-carboxylic acid; N-Boc-4,4-二氟-L-脯氨酸

Database IDs

• CAS Number: 203866-15-3
• MDL Number: MFCD03094917
• PubChem SID: 162030445
• PubChem CID: 22977458

CALCULATED PROPERTIES

• Acid pKa: 3.9381273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.010707035
• LogD (pH = 7.4): -1.6138012
• Log P: 1.5796751
• Molar Refractivity: 52.6692 cm^3
• Polarizability: 20.65405 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-124 °C; 120-124°C
• Optical Rotation: [α]22/D -69.0° in chloroform

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 97+%
• Empirical Formula (Hill Notation): C10H15F2NO4

DETAILS

Sigma Aldrich - 687340

Packaging
500 mg in glass bottle