tert-butyl 4-(pyrrolidin-1-yl)piperidine-1-carboxylate

• ChemBase ID: 92434
• Molecular Formular: C14H26N2O2
• Molecular Mass: 254.36844
• Monoisotopic Mass: 254.19942808
• SMILES: N1(C2CCN(CC2)C(=O)OC(C)(C)C)CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC1)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O2/c1-14(2,3)18-13(17)16-10-6-12(7-11-16)15-8-4-5-9-15/h12H,4-11H2,1-3H3
• InChIKey: KJJXFFZNVKNQAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(pyrrolidin-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(pyrrolidin-1-yl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-pyrrolidin-1-ylpiperidine-1-carboylate; 4-Pyrrolidin-1-ylpiperidine, N1-BOC protected 97%; tert-Butyl 4-(1-pyrrolidinyl)piperidine-1-carboxylate; 1-Boc-4-(1-pyrrolidinyl)piperidine; 1-Boc-4-吡咯烷基哌啶

Database IDs

• MDL Number: MFCD08056347
• PubChem SID: 162079132
• PubChem CID: 42553448

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.8815109
• LogD (pH = 7.4): -0.6614897
• Log P: 1.5229182
• Molar Refractivity: 72.6806 cm^3
• Polarizability: 28.48516 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: 97%