2-[(2R)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]acetic acid

• ChemBase ID: 287101
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: O=C(O)C[C@@H]1N(C(=O)OC(C)(C)C)CCC1
• Canonical SMILES: OC(=O)C[C@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-6-4-5-8(12)7-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m1/s1
• InChIKey: GDWKIRLZWQQMIE-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]acetic acid
• IUPAC Traditional name: [(2R)-1-(tert-butoxycarbonyl)pyrrolidin-2-yl]acetic acid
• Synonyms: (R)-2-(1-(tert-Butoxycarbonyl)pyrrolidin-2-yl)acetic acid; (R)-1-Boc-2-pyrrolidineacetic acid; Boc-D-beta-HomoPro-OH; N-Boc-D-beta-homoproline; N-Boc-D-β-同脯氨酸

Database IDs

• CAS Number: 101555-60-6
• MDL Number: MFCD06202402
• PubChem SID: 180672632
• PubChem CID: 688606

CALCULATED PROPERTIES

• Acid pKa: 4.5058026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23601864
• LogD (pH = 7.4): -1.533408
• Log P: 1.2708752
• Molar Refractivity: 57.6837 cm^3
• Polarizability: 22.755922 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 95+%