tert-butyl (2R)-2-(2-aminoethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 293872
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: NCC[C@@H]1N(C(=O)OC(C)(C)C)CCC1
• Canonical SMILES: NCC[C@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-11(2,3)15-10(14)13-8-4-5-9(13)6-7-12/h9H,4-8,12H2,1-3H3/t9-/m1/s1
• InChIKey: VCYKQOGWPICUKV-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2R)-2-(2-aminoethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (2R)-2-(2-aminoethyl)pyrrolidine-1-carboxylate
• Synonyms: (R)-1-Boc-2-(Aminoethyl)pyrrolidine

Database IDs

• CAS Number: 550378-07-9
• PubChem SID: 180679403
• PubChem CID: 7016509

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.189195
• LogD (pH = 7.4): -1.4584327
• Log P: 0.81885505
• Molar Refractivity: 59.7149 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%