tert-butyl 2-(bromomethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 52645
• Molecular Formular: C10H18BrNO2
• Molecular Mass: 264.15942
• Monoisotopic Mass: 263.05209082
• SMILES: C1CCC(N1C(=O)OC(C)(C)C)CBr
• Canonical SMILES: BrCC1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18BrNO2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-7H2,1-3H3
• InChIKey: OSMADJAEHVCZKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-(bromomethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-(bromomethyl)pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 2-(bromomethyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 181258-46-8
• MDL Number: MFCD03425263
• PubChem SID: 162057408
• PubChem CID: 14821711

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4058642
• LogD (pH = 7.4): 2.4058642
• Log P: 2.4058642
• Molar Refractivity: 59.2265 cm^3
• Polarizability: 23.109104 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.031

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%