tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate

• ChemBase ID: 61828
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: N1(C[C@H](CCC1)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NC[C@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13/h9H,4-8,12H2,1-3H3/t9-/m1/s1
• InChIKey: WPWXYQIMXTUMJB-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate
• Synonyms: (R)-1-Boc-3-(Aminomethyl)piperidine; tert-Butyl (3R)-3-(aminomethyl)piperidine-1-carboxylate; (3R)-3-(Aminomethyl)piperidine, N1-BOC protected; (R)-1-N-Boc-3-(aminomethyl)piperidine; (R)-3-Aminomethyl-1-Boc-piperidine; (R)-3-氨基甲基-1-Boc-哌啶

Database IDs

• CAS Number: 140645-23-4
• MDL Number: MFCD03839876
• PubChem SID: 162027567
• PubChem CID: 1502023

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2056577
• LogD (pH = 7.4): -1.4924251
• Log P: 0.80364984
• Molar Refractivity: 59.7895 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; 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: 97%; 98%