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

• ChemBase ID: 118522
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: C(=O)(CC1NCCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)CC1CCCN1
• InChI: InChI=1S/C10H19NO2/c1-10(2,3)13-9(12)7-8-5-4-6-11-8/h8,11H,4-7H2,1-3H3
• InChIKey: ATXGOHFUKJHAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(pyrrolidin-2-yl)acetate
• IUPAC Traditional name: tert-butyl 2-(pyrrolidin-2-yl)acetate
• Synonyms: Pyrrolidin-2-yl-acetic acid tert-butyl ester; tert-butyl 2-(pyrrolidin-2-yl)acetate

Database IDs

• CAS Number: 754177-25-8
• MDL Number: MFCD06738878
• PubChem SID: 162098469
• PubChem CID: 21671901

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0417094
• LogD (pH = 7.4): -1.5270714
• Log P: 1.1875358
• Molar Refractivity: 51.2633 cm^3
• Polarizability: 20.710838 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.832

Product Information

• Purity: 95%; 95+%; 98%