2-{1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}acetic acid

• ChemBase ID: 63300
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: N1(C(=O)OC(C)(C)C)CC(CC(=O)O)CC1
• Canonical SMILES: OC(=O)CC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-5-4-8(7-12)6-9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
• InChIKey: SKEXQIJIXQSFRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl}acetic acid
• IUPAC Traditional name: [1-(tert-butoxycarbonyl)pyrrolidin-3-yl]acetic acid
• Synonyms: 3-Carboxymethylpyrrolidine-1-carboxylic acid tert-butyl ester; [1-(tert-butoxycarbonyl)-3-pyrrolidinyl]acetic acid; 2-(1-(tert-butoxycarbonyl)pyrrolidin-3-yl)acetic acid; 1-Boc-3-Pyrrolidineacetic acid

Database IDs

• CAS Number: 175526-97-3
• MDL Number: MFCD02179024
• PubChem SID: 162029039
• PubChem CID: 4343771

CALCULATED PROPERTIES

• Polarizability: 22.755922 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.523263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.03367031
• LogD (pH = 7.4): -1.8046638
• Log P: 0.98541176
• Molar Refractivity: 57.9675 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%