tert-butyl (2R)-2-phenylpyrrolidine-1-carboxylate

• ChemBase ID: 144621
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@H]1c1ccccc1
• Canonical SMILES: O=C(N1CCC[C@@H]1c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C15H21NO2/c1-15(2,3)18-14(17)16-11-7-10-13(16)12-8-5-4-6-9-12/h4-6,8-9,13H,7,10-11H2,1-3H3/t13-/m1/s1
• InChIKey: NRRWLVIUZOVWTI-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-phenylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-phenylpyrrolidine-1-carboxylate
• Synonyms: (R)-2-Phenyl-1-pyrrolidinecarboxylic acid tert-butyl ester; (R)-N-Boc-2-phenylpyrrolidine; (R)-2-苯基-1-吡咯烷羧酸叔丁酯; (R)-N-Boc-2-苯基吡咯烷

Database IDs

• CAS Number: 174311-02-5
• MDL Number: MFCD09836268
• PubChem SID: 162238833
• PubChem CID: 24859471

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2803524
• LogD (pH = 7.4): 3.2803524
• Log P: 3.2803524
• Molar Refractivity: 71.5123 cm^3
• Polarizability: 28.06989 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-66 °C
• Optical Rotation: [α]22/D +85.0°, c = 1 in acetone

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Empirical Formula (Hill Notation): C15H21NO2