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

• ChemBase ID: 293273
• Molecular Formular: C10H18ClNO2
• Molecular Mass: 219.70842
• Monoisotopic Mass: 219.1026065
• SMILES: ClCC1CN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: ClCC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18ClNO2/c1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h8H,4-7H2,1-3H3
• InChIKey: ZCOBWMKNMWVILV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(chloromethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(chloromethyl)pyrrolidine-1-carboxylate
• Synonyms: 1-Boc-3-Chloromethylpyrrolidine; 3-CHLOROMETHYL-PYRROLIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 876589-13-8
• PubChem SID: 180678804
• PubChem CID: 51358284

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8205549
• LogD (pH = 7.4): 1.8205549
• Log P: 1.8205549
• Molar Refractivity: 56.582 cm^3
• Polarizability: 22.18547 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%