tert-butyl (3R)-3-propoxypyrrolidine-1-carboxylate

• ChemBase ID: 297710
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: CCCO[C@@H]1CCN(C1)C(=O)OC(C)(C)C
• Canonical SMILES: CCCO[C@@H]1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23NO3/c1-5-8-15-10-6-7-13(9-10)11(14)16-12(2,3)4/h10H,5-9H2,1-4H3/t10-/m1/s1
• InChIKey: ANTQYKULVIZWAS-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-propoxypyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-propoxypyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-(n-propoxy)pyrrolidine-1-carboxylate; 1-Boc-(R)-3-(n-propoxy)pyrrolidine; 1-Boc-(R)-3-正丙氧基吡咯烷

Database IDs

• MDL Number: MFCD08064278
• PubChem SID: 180683241
• PubChem CID: 42553445

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8708713
• LogD (pH = 7.4): 1.8708713
• Log P: 1.8708713
• Molar Refractivity: 62.5712 cm^3
• Polarizability: 24.711428 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%