tert-butyl 3-(bromomethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 52646
• Molecular Formular: C10H18BrNO2
• Molecular Mass: 264.15942
• Monoisotopic Mass: 263.05209082
• SMILES: C1CC(CN1C(=O)OC(C)(C)C)CBr
• Canonical SMILES: BrCC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18BrNO2/c1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h8H,4-7H2,1-3H3
• InChIKey: NQNGQGISAMHLST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(bromomethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(bromomethyl)pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-(bromomethyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 305329-97-9
• MDL Number: MFCD06410515
• PubChem SID: 162057409
• PubChem CID: 24730280

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.00605
• LogD (pH = 7.4): 2.00605
• Log P: 2.00605
• Molar Refractivity: 59.5655 cm^3
• Polarizability: 23.108479 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%