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

• ChemBase ID: 61922
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C(=O)(N1C(CC(=O)O)CCC1)OC(C)(C)C
• Canonical SMILES: OC(=O)CC1CCCN1C(=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)
• InChIKey: GDWKIRLZWQQMIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl}acetic acid
• IUPAC Traditional name: [1-(tert-butoxycarbonyl)pyrrolidin-2-yl]acetic acid
• Synonyms: 2-{1-[(tert-Butoxy)carbonyl]pyrrolidin-2-yl}acetic acid; 2-(1-(tert-Butoxycarbonyl)pyrrolidin-2-yl)acetic acid

Database IDs

• CAS Number: 194154-91-1
• MDL Number: MFCD02179026
• PubChem SID: 162027661
• PubChem CID: 4018357

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

Physical Property

• Melting Point: 107 - 109°C; 112 - 113 °C; 112-113°C
• Hydrophobicity(logP): 2.106

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%