tert-butyl (2S)-2-(iodomethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 814155
• Molecular Formular: C10H18INO2
• Molecular Mass: 311.15989
• Monoisotopic Mass: 311.03822682
• SMILES: N1([C@@H](CCC1)CI)C(=O)OC(C)(C)C
• Canonical SMILES: IC[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18INO2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-7H2,1-3H3/t8-/m0/s1
• InChIKey: QCETXLFSWJGTAZ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(iodomethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(iodomethyl)pyrrolidine-1-carboxylate
• Synonyms: (S)-tert-butyl 2-(iodomethyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 338945-22-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6802344
• LogD (pH = 7.4): 2.6802344
• Log P: 2.6802344
• Molar Refractivity: 64.6292 cm^3
• Polarizability: 25.404888 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%