(2S)-1-[(tert-butoxy)carbonyl]-2-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 142471
• Molecular Formular: C21H31NO4
• Molecular Mass: 361.47514
• Monoisotopic Mass: 361.22530848
• SMILES: CC(C)(C)c1ccc(cc1)C[C@@]1(CCCN1C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(N1CCC[C@]1(Cc1ccc(cc1)C(C)(C)C)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C21H31NO4/c1-19(2,3)16-10-8-15(9-11-16)14-21(17(23)24)12-7-13-22(21)18(25)26-20(4,5)6/h8-11H,7,12-14H2,1-6H3,(H,23,24)/t21-/m0/s1
• InChIKey: BOEGKJLPJARVIT-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(tert-butoxy)carbonyl]-2-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(tert-butoxycarbonyl)-2-[(4-tert-butylphenyl)methyl]pyrrolidine-2-carboxylic acid
• Synonyms: (S)-1-Boc-2-(4-tert-butylbenzyl)-2-pyrrolidinecarboxylic acid; Boc-α-(4-tert-butylbenzyl)-D-proline; Boc-(S)-α-(4-tert-butylbenzyl)-Pro-OH; (S)-1-Boc-2-(4-叔丁基苄基)-吡咯烷-2-羧酸; Boc-α-(4-叔丁基苄基)-D-脯氨酸; Boc-(S)-α-(4-叔丁基苄基)-Pro-OH

Database IDs

• CAS Number: 1217855-87-2
• MDL Number: MFCD06796824
• PubChem SID: 24864395; 162236700
• PubChem CID: 7145577

CALCULATED PROPERTIES

• Acid pKa: 4.1984115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5000112
• LogD (pH = 7.4): 1.7856635
• Log P: 4.8202
• Molar Refractivity: 101.0576 cm^3
• Polarizability: 39.55753 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C21H31NO4