1-tert-butyl 2-methyl (2S,4S)-4-{[(3-methoxyphenyl)methyl]amino}pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 173135
• Molecular Formular: C19H28N2O5
• Molecular Mass: 364.43602
• Monoisotopic Mass: 364.19982201
• SMILES: C1[C@H](N(C[C@H]1NCc1cccc(c1)OC)C(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C(=O)OC(C)(C)C)NCc1cccc(c1)OC
• InChI: InChI=1S/C19H28N2O5/c1-19(2,3)26-18(23)21-12-14(10-16(21)17(22)25-5)20-11-13-7-6-8-15(9-13)24-4/h6-9,14,16,20H,10-12H2,1-5H3/t14-,16-/m0/s1
• InChIKey: YIPPZGKXRWERCV-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2S,4S)-4-{[(3-methoxyphenyl)methyl]amino}pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2S,4S)-4-{[(3-methoxyphenyl)methyl]amino}pyrrolidine-1,2-dicarboxylate
• Synonyms: (2S,4S)-4-[[(3-Methoxyphenyl)methyl]amino]-1,2-pyrrolidinedicarboxylic Acid 1-(1,1-Dimethylethyl) 2-Methyl Ester

Database IDs

• CAS Number: 334999-43-8
• PubChem SID: 164229045
• PubChem CID: 71160200

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53532165
• LogD (pH = 7.4): 1.1910903
• Log P: 2.0767486
• Molar Refractivity: 96.6543 cm^3
• Polarizability: 38.43106 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: CD3OD
• Apperance: Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - M266270

Intermediate in the preparation and formulation of proline derivatives for pharmaceutical and cosmetic uses as mediators of hedgehog signaling pathways.