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

• ChemBase ID: 152170
• Molecular Formular: C18H25NO4
• Molecular Mass: 319.3954
• Monoisotopic Mass: 319.17835829
• SMILES: Cc1ccc(cc1)CC1(CCCN1C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)CC1(CCCN1C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H25NO4/c1-13-6-8-14(9-7-13)12-18(15(20)21)10-5-11-19(18)16(22)23-17(2,3)4/h6-9H,5,10-12H2,1-4H3,(H,20,21)
• InChIKey: RLTOVEWXHUWHJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-Boc-2-(4-methylbenzyl)-2-pyrrolidinecarboxylic acid; Boc-α-(4-methylbenzyl)-DL-proline; Boc-α-(4-methylbenzyl)-DL-Pro-OH; 1-Boc-2-(4-甲基苄基)-2-吡咯烷羧酸; Boc-α-(4-甲基苄基)-DL-脯氨酸

Database IDs

• CAS Number: 351002-82-9
• MDL Number: MFCD03095470
• PubChem SID: 24887006; 162246315
• PubChem CID: 5155424

CALCULATED PROPERTIES

• Acid pKa: 4.108335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3827746
• LogD (pH = 7.4): 0.69488424
• Log P: 3.7885654
• Molar Refractivity: 87.4329 cm^3
• Polarizability: 34.045563 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): C18H25NO4

DETAILS

Sigma Aldrich - 76501

Packaging
500 mg in poly bottle