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

• ChemBase ID: 806328
• Molecular Formular: C10H18ClNO2
• Molecular Mass: 219.70842
• Monoisotopic Mass: 219.1026065
• SMILES: N1(C[C@H](CC1)CCl)C(=O)OC(C)(C)C
• Canonical SMILES: ClC[C@H]1CCN(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/t8-/m1/s1
• InChIKey: ZCOBWMKNMWVILV-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1187932-75-7

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: 98%