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

• ChemBase ID: 799361
• Molecular Formular: C10H18BrNO2
• Molecular Mass: 264.15942
• Monoisotopic Mass: 263.05209082
• SMILES: N1(C[C@@H](CC1)CBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrC[C@@H]1CCN(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/t8-/m0/s1
• InChIKey: NQNGQGISAMHLST-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-(bromomethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-(bromomethyl)pyrrolidine-1-carboxylate
• Synonyms: 3(R)-Bromomethyl-pyrrolidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1067230-65-2

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

Product Information

• Purity: 96%