tert-butyl (2R)-2-(chloromethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 289105
• Molecular Formular: C10H18ClNO2
• Molecular Mass: 219.70842
• Monoisotopic Mass: 219.1026065
• SMILES: ClC[C@@H]1N(C(=O)OC(C)(C)C)CCC1
• Canonical SMILES: ClC[C@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18ClNO2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h8H,4-7H2,1-3H3/t8-/m1/s1
• InChIKey: KTDOGEILJSFSSG-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-(chloromethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-(chloromethyl)pyrrolidine-1-carboxylate
• Synonyms: (R)-1-Boc-2-(chloromethyl)pyrrolidine

Database IDs

• CAS Number: 210963-90-9
• MDL Number: MFCD09701400
• PubChem SID: 180674636
• PubChem CID: 54012228

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2203689
• LogD (pH = 7.4): 2.2203689
• Log P: 2.2203689
• Molar Refractivity: 56.243 cm^3
• Polarizability: 22.18584 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%