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

• ChemBase ID: 71007
• Molecular Formular: C12H22N2O7
• Molecular Mass: 306.31228
• Monoisotopic Mass: 306.14270105
• SMILES: N1(C[C@@H](OCC1)CN)C(=O)OC(C)(C)C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.NC[C@@H]1OCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O3.C2H2O4/c1-10(2,3)15-9(13)12-4-5-14-8(6-11)7-12;3-1(4)2(5)6/h8H,4-7,11H2,1-3H3;(H,3,4)(H,5,6)/t8-;/m0./s1
• InChIKey: MRLCWFDGMOXGAG-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1373255-08-3
• MDL Number: MFCD22194319
• PubChem SID: 162103509
• PubChem CID: 56965783

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: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%