benzyl (2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate

• ChemBase ID: 52613
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: [C@H]1(CN([C@@H](C1)CN)C(=O)OCc1ccccc1)O
• Canonical SMILES: NC[C@@H]1C[C@@H](CN1C(=O)OCc1ccccc1)O
• InChI: InChI=1S/C13H18N2O3/c14-7-11-6-12(16)8-15(11)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,16H,6-9,14H2/t11-,12-/m0/s1
• InChIKey: YFHHDBAFXYRWDK-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (2S,4S)-2-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
• Synonyms: (2S,4S)-Benzyl 2-(aminomethyl)-4-hydroxy-pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1229421-27-5
• MDL Number: MFCD12963563
• PubChem SID: 162057376
• PubChem CID: 46863940

CALCULATED PROPERTIES

• Acid pKa: 14.81083
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5874197
• LogD (pH = 7.4): -1.191925
• Log P: 0.28171116
• Molar Refractivity: 66.9744 cm^3
• Polarizability: 26.542938 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 93%