tert-butyl (3R)-3-(2-methoxyethoxy)pyrrolidine-1-carboxylate

• ChemBase ID: 297605
• Molecular Formular: C12H23NO4
• Molecular Mass: 245.31532
• Monoisotopic Mass: 245.16270822
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](C1)OCCOC
• Canonical SMILES: COCCO[C@@H]1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23NO4/c1-12(2,3)17-11(14)13-6-5-10(9-13)16-8-7-15-4/h10H,5-9H2,1-4H3/t10-/m1/s1
• InChIKey: PQNQURMQHHTXCH-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-(2-methoxyethoxy)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-(2-methoxyethoxy)pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-(2-methoxyethoxy)pyrrolidine-1-carboxylate; 1-Boc-(R)-3-(2-methoxyethoxy)pyrrolidine; 1-Boc-(R)-3-(2-甲氧基乙氧基)吡咯烷

Database IDs

• CAS Number: 916792-33-1
• MDL Number: MFCD08064255
• PubChem SID: 180683136
• PubChem CID: 42553253

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9445654
• LogD (pH = 7.4): 0.9445654
• Log P: 0.9445654
• Molar Refractivity: 64.3421 cm^3
• Polarizability: 25.434511 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• 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: 95%