tert-butyl (3S)-3-(iodomethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 806330
• Molecular Formular: C10H18INO2
• Molecular Mass: 311.15989
• Monoisotopic Mass: 311.03822682
• SMILES: N1(C[C@H](CC1)CI)C(=O)OC(C)(C)C
• Canonical SMILES: IC[C@H]1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18INO2/c1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h8H,4-7H2,1-3H3/t8-/m1/s1
• InChIKey: DNUFVBGZKFHSDQ-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-(iodomethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-(iodomethyl)pyrrolidine-1-carboxylate
• Synonyms: 3(S)-IODOMETHYL-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 224168-68-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.436328
• LogD (pH = 7.4): 2.436328
• Log P: 2.436328
• Molar Refractivity: 64.8142 cm^3
• Polarizability: 25.403913 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%