1-[(tert-butoxy)carbonyl]-2-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 152233
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: CC(C)(C)OC(=O)N1CCCC1(Cc1cccc2c1cccc2)C(=O)O
• Canonical SMILES: O=C(N1CCCC1(Cc1cccc2c1cccc2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C21H25NO4/c1-20(2,3)26-19(25)22-13-7-12-21(22,18(23)24)14-16-10-6-9-15-8-4-5-11-17(15)16/h4-6,8-11H,7,12-14H2,1-3H3,(H,23,24)
• InChIKey: BWZACKVIUSVDGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-2-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-2-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-Boc-2-(1-naphthylmethyl)-2-pyrrolidinecarboxylic acid; Boc-α-(1-naphthylmethyl)-DL-proline; Boc-α-(1-naphthylmethyl)-DL-Pro-OH; 1-Boc-2-(1-萘基甲基)-2-吡咯烷羧酸; Boc-α-(1-萘基甲基)-DL-脯氨酸

Database IDs

• CAS Number: 351002-65-8
• MDL Number: MFCD03095512
• PubChem SID: 162246378; 24862757
• PubChem CID: 4343849

CALCULATED PROPERTIES

• Acid pKa: 4.1462336
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8949246
• LogD (pH = 7.4): 1.1953117
• Log P: 4.264621
• Molar Refractivity: 98.8419 cm^3
• Polarizability: 39.765526 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C21H25NO4

DETAILS

Sigma Aldrich - 36748

Packaging
500 mg in poly bottle