tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 64882
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C1(CCN(C1)C(=O)OC(C)(C)C)CN
• Canonical SMILES: NCC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h8H,4-7,11H2,1-3H3
• InChIKey: OGCCBDIYOAFOGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-(aminomethyl)-pyrrolidine-1-carboxylate; tert-Butyl 3-(aminomethyl)pyrrolidine-1-carboxylate; 3-(Aminomethyl)-1-(tert-butoxycarbonyl)pyrrolidine; 3-(Aminomethyl)pyrrolidine, N1-BOC protected; 1-Boc-(3-Aminomethyl)pyrrolidine; 1-tert-Butoxycarbonyl-3-(aminomethyl)pyrrolidine; 1-Boc-3-(aminomethyl)pyrrolidine; 3-Aminomethyl-pyrrolidine-1-carboxylic acid tert-butyl ester; 1-Boc-3-(氨甲基)吡咯烷

Database IDs

• CAS Number: 270912-72-6
• MDL Number: MFCD01861798
• PubChem SID: 162030621
• PubChem CID: 2756485

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6501505
• LogD (pH = 7.4): -1.9358399
• Log P: 0.35908118
• Molar Refractivity: 55.1885 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; Irritant/Air Sensitive/Store under Argon
• 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%; 97%