tert-butyl 2-(pyrrolidin-3-yl)acetate hydrochloride

• ChemBase ID: 811170
• Molecular Formular: C10H20ClNO2
• Molecular Mass: 221.7243
• Monoisotopic Mass: 221.11825657
• SMILES: Cl.C(C(=O)OC(C)(C)C)C1CNCC1
• Canonical SMILES: O=C(OC(C)(C)C)CC1CNCC1.Cl
• InChI: InChI=1S/C10H19NO2.ClH/c1-10(2,3)13-9(12)6-8-4-5-11-7-8;/h8,11H,4-7H2,1-3H3;1H
• InChIKey: UIFUDQIZOYJRPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(pyrrolidin-3-yl)acetate hydrochloride
• IUPAC Traditional name: tert-butyl 2-(pyrrolidin-3-yl)acetate hydrochloride
• Synonyms: PYRROLIDIN-3-YL-ACETIC ACID TERT-BUTYL ESTER HYDROCHLORIDE

Database IDs

• CAS Number: 570424-02-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3357875
• LogD (pH = 7.4): -2.0933304
• Log P: 0.9020724
• Molar Refractivity: 51.5471 cm^3
• Polarizability: 20.710838 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%