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

• ChemBase ID: 142519
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: CC(C)(C)OC(=O)N1CCC[C@]1(Cc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1CCC[C@]1(Cc1ccccc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO4/c1-16(2,3)22-15(21)18-11-7-10-17(18,14(19)20)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,19,20)/t17-/m0/s1
• InChIKey: JUUNPRGYFCIXSM-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-benzyl-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-2-benzyl-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: (S)-2-Benzyl-1-Boc-2-pyrrolidinecarboxylic acid; Boc-α-benzyl-D-proline; Boc-(S)-α-benzyl-Pro-OH; (S)-2-Benzyl-1-Boc-pyrrolidine-2-carboxylic acid; 2-Benzyl-N-Boc-D-proline; (S)-2-苄基-1-Boc-吡咯烷-2-羧酸; Boc-α-苄基-D-脯氨酸; Boc-(S)-α-苄基-Pro-OH; (S)-1-苯甲基-N-Boc-DL-脯氨酸

Database IDs

• CAS Number: 706806-61-3
• MDL Number: MFCD06659153
• PubChem SID: 162236748; 24887076
• PubChem CID: 6950294

CALCULATED PROPERTIES

• Acid pKa: 4.0428867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8067911
• LogD (pH = 7.4): 0.14118712
• Log P: 3.2751439
• Molar Refractivity: 82.3917 cm^3
• Polarizability: 32.284683 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥97.0%; 95%
• Empirical Formula (Hill Notation): C17H23NO4

DETAILS

Sigma Aldrich - 76896

Packaging
500 mg in poly bottle