tert-butyl (2S)-2-(aminomethyl)morpholine-4-carboxylate

• ChemBase ID: 815715
• Molecular Formular: C10H20N2O3
• Molecular Mass: 216.2774
• Monoisotopic Mass: 216.14739251
• SMILES: C1[C@@H](OCCN1C(=O)OC(C)(C)C)CN
• Canonical SMILES: NC[C@@H]1OCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O3/c1-10(2,3)15-9(13)12-4-5-14-8(6-11)7-12/h8H,4-7,11H2,1-3H3/t8-/m0/s1
• InChIKey: MTMBHUYOIZWQAJ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-(aminomethyl)morpholine-4-carboxylate
• IUPAC Traditional name: tert-butyl (2S)-2-(aminomethyl)morpholine-4-carboxylate
• Synonyms: (S)-tert-butyl 2-(aminomethyl)morpholine-4-carboxylate

Database IDs

• CAS Number: 879403-42-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7816362
• LogD (pH = 7.4): -1.5007128
• Log P: 0.13459739
• Molar Refractivity: 56.383 cm^3
• Polarizability: 22.572815 Å^3
• Polar Surface Area: 64.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%