tert-butyl N-(pyrrolidin-3-yl)carbamate

• ChemBase ID: 34866
• Molecular Formular: C9H18N2O2
• Molecular Mass: 186.25142
• Monoisotopic Mass: 186.13682783
• SMILES: C(=O)(NC1CCNC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CNCC1
• InChI: InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-7-4-5-10-6-7/h7,10H,4-6H2,1-3H3,(H,11,12)
• InChIKey: DQQJBEAXSOOCPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(pyrrolidin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(pyrrolidin-3-yl)carbamate
• Synonyms: tert-Butyl pyrrolidin-3-ylcarbamate; tert-Butyl pyrrolidin-3-ylcarbamate; 3-[(tert-Butoxycarbonyl)amino]pyrrolidine; 3-Aminopyrrolidine, 3-BOC protected; 3-(Boc-amino)pyrrolidine; 3-Boc-Aminopyrrolidine; tert-butyl N-(pyrrolidin-3-yl)carbamate; 3-(tert-Butoxycarbonylamino)pyrrolidine; (±)-3-(Boc-amino)pyrrolidine; Pyrrolidin-3-yl-carbamic acid tert-butyl ester; (+/-)-3-(Boc-氨基)吡咯烷

Database IDs

• CAS Number: 99724-19-3
• MDL Number: MFCD00059040
• PubChem SID: 160998173
• PubChem CID: 2757234

CALCULATED PROPERTIES

• Acid pKa: 14.87643
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7823417
• LogD (pH = 7.4): -2.3590956
• Log P: 0.45043698
• Molar Refractivity: 50.0828 cm^3
• Polarizability: 20.017399 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54°C; 67°C
• Hydrophobicity(logP): 0.951

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%; 95+%; 96%; 97%; 98%