(2S,4R)-1-[(tert-butoxy)carbonyl]-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 799646
• Molecular Formular: C11H19NO5
• Molecular Mass: 245.27226
• Monoisotopic Mass: 245.12632271
• SMILES: N1([C@@H](C[C@H](C1)CO)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C11H19NO5/c1-11(2,3)17-10(16)12-5-7(6-13)4-8(12)9(14)15/h7-8,13H,4-6H2,1-3H3,(H,14,15)/t7-,8+/m1/s1
• InChIKey: CUBONVNGPJTNOO-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-(tert-butoxycarbonyl)-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-1-(tert-butoxycarbonyl)-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 273221-97-9

CALCULATED PROPERTIES

• Acid pKa: 3.898217
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4515113
• LogD (pH = 7.4): -3.058609
• Log P: 0.15590258
• Molar Refractivity: 59.3609 cm^3
• Polarizability: 23.436245 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%