tert-butyl (4R)-4-(aminomethyl)-1,3-thiazolidine-3-carboxylate

• ChemBase ID: 801064
• Molecular Formular: C9H18N2O2S
• Molecular Mass: 218.31642
• Monoisotopic Mass: 218.10889883
• SMILES: S1CN([C@@H](C1)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NC[C@@H]1CSCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H18N2O2S/c1-9(2,3)13-8(12)11-6-14-5-7(11)4-10/h7H,4-6,10H2,1-3H3/t7-/m1/s1
• InChIKey: XRUIGLRQDKZXKJ-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (4R)-4-(aminomethyl)-1,3-thiazolidine-3-carboxylate
• IUPAC Traditional name: tert-butyl (4R)-4-(aminomethyl)-1,3-thiazolidine-3-carboxylate
• Synonyms: (R)-4-Aminomethyl-thiazolidine-3-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 391248-13-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3195307
• LogD (pH = 7.4): -1.1143861
• Log P: 0.6192992
• Molar Refractivity: 57.6093 cm^3
• Polarizability: 23.088762 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%