tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate

• ChemBase ID: 101658
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: N1(C(=O)OC(C)(C)C)CC(N2CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCC1)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-8-10(9-14)13-6-4-5-7-13/h10H,4-9H2,1-3H3
• InChIKey: YQSWCTNNHKPDNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate
• Synonyms: 1-(1'-BOC-Azetidin-3'-yl)pyrrolidine; 1-(1-Boc-3-azetidinyl)pyrrolidine; 1-(1-Boc-3-丫丁啶)吡咯烷

Database IDs

• CAS Number: 1019008-21-9
• MDL Number: MFCD09860616
• PubChem SID: 162088563
• PubChem CID: 42553000

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8294916
• LogD (pH = 7.4): 0.89018273
• Log P: 1.4029987
• Molar Refractivity: 62.9498 cm^3
• Polarizability: 24.80672 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• 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: 94%; 95%