tert-butyl 2-[(2S)-pyrrolidin-2-yl]acetate

• ChemBase ID: 811123
• Molecular Formular: C10H19NO2
• Molecular Mass: 185.26336
• Monoisotopic Mass: 185.14157885
• SMILES: C(C(=O)OC(C)(C)C)[C@H]1NCCC1
• Canonical SMILES: O=C(OC(C)(C)C)C[C@@H]1CCCN1
• InChI: InChI=1S/C10H19NO2/c1-10(2,3)13-9(12)7-8-5-4-6-11-8/h8,11H,4-7H2,1-3H3/t8-/m0/s1
• InChIKey: ATXGOHFUKJHAJB-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(2S)-pyrrolidin-2-yl]acetate
• IUPAC Traditional name: tert-butyl 2-[(2S)-pyrrolidin-2-yl]acetate
• Synonyms: (S)-PYRROLIDIN-2-YL-ACETIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 104553-43-7

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

Product Information

• Purity: 98%