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

• ChemBase ID: 293571
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: O=C(O)C[C@@H]1CN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: OC(=O)C[C@H]1CCN(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)/t8-/m1/s1
• InChIKey: SKEXQIJIXQSFRX-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R)-1-[(tert-butoxy)carbonyl]pyrrolidin-3-yl]acetic acid
• IUPAC Traditional name: [(3R)-1-(tert-butoxycarbonyl)pyrrolidin-3-yl]acetic acid
• Synonyms: (R)-(1-Boc-Pyrrolidin-3-yl)acetic acid

Database IDs

• CAS Number: 204688-60-8
• MDL Number: MFCD05861547
• PubChem SID: 180679102
• PubChem CID: 1502099

CALCULATED PROPERTIES

• 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
• Polarizability: 22.755922 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%