tert-butyl 3-iodopyrrolidine-1-carboxylate

• ChemBase ID: 63310
• Molecular Formular: C9H16INO2
• Molecular Mass: 297.13331
• Monoisotopic Mass: 297.02257676
• SMILES: N1(C(=O)OC(C)(C)C)CC(I)CC1
• Canonical SMILES: IC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H16INO2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h7H,4-6H2,1-3H3
• InChIKey: CFTPTQLIAIOWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-iodopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-iodopyrrolidine-1-carboxylate
• Synonyms: 1-(tert-Butoxycarbonyl)-3-iodopyrrolidine

Database IDs

• CAS Number: 774234-25-2
• MDL Number: MFCD12031283
• PubChem SID: 162029049
• PubChem CID: 23251108

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1370475
• LogD (pH = 7.4): 2.1370475
• Log P: 2.1370475
• Molar Refractivity: 59.9568 cm^3
• Polarizability: 23.606956 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%