(3S)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 68114
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: N1(C[C@H](CC1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@H]1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-5-4-7(6-11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m0/s1
• InChIKey: HRMRQBJUFWFQLX-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S)-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (S)-1-(tert-Butoxycarbonyl)pyrrolidine-3-carboxylic acid; (S)-1-Boc-Pyrrolidine-3-carboxylic acid; (S)-(+)-1-Boc-pyrrolidine-3-carboxylic acid; N-Boc-L-beta-proline

Database IDs

• CAS Number: 140148-70-5
• MDL Number: MFCD03094728
• PubChem SID: 162033846
• PubChem CID: 1512492

CALCULATED PROPERTIES

• Acid pKa: 4.3894844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26652992
• LogD (pH = 7.4): -2.0213225
• Log P: 0.874764
• Molar Refractivity: 53.3154 cm^3
• Polarizability: 20.932104 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: +15 (c=0.8 in chloroform)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95%; 95+%