(2R,5S)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid

• ChemBase ID: 39110
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: c1ccc(cc1)[C@H]1N([C@H](CC1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@H]1CC[C@H](N1C(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-12(9-10-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: ADTXMICUZGOWDF-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5S)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2R,5S)-1-(tert-butoxycarbonyl)-5-phenylpyrrolidine-2-carboxylic acid
• Synonyms: Boc-(2R,5S)-5-phenyl-pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD01321009
• PubChem SID: 161002417
• PubChem CID: 17040153

CALCULATED PROPERTIES

• Acid pKa: 4.0269017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4866203
• LogD (pH = 7.4): -0.17314512
• Log P: 2.9702919
• Molar Refractivity: 77.3422 cm^3
• Polarizability: 30.446703 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false