tert-butyl N-{[(2S,5R)-5-[(methylcarbamoyl)methyl]pyrrolidin-2-yl]methyl}carbamate

• ChemBase ID: 62101
• Molecular Formular: C13H25N3O3
• Molecular Mass: 271.3559
• Monoisotopic Mass: 271.18959168
• SMILES: C(=O)(NC[C@H]1N[C@@H](CC(=O)NC)CC1)OC(C)(C)C
• Canonical SMILES: CNC(=O)C[C@H]1CC[C@H](N1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H25N3O3/c1-13(2,3)19-12(18)15-8-10-6-5-9(16-10)7-11(17)14-4/h9-10,16H,5-8H2,1-4H3,(H,14,17)(H,15,18)/t9-,10+/m1/s1
• InChIKey: HFYCXAPMSXKRCY-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[(2S,5R)-5-[(methylcarbamoyl)methyl]pyrrolidin-2-yl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-{[(2S,5R)-5-[(methylcarbamoyl)methyl]pyrrolidin-2-yl]methyl}carbamate
• Synonyms: ((2S,5R)-5-Methylcarbamoylmethyl-pyrrolidin-2-ylmethyl)-carbamic acid tert-butyl ester

Database IDs

• MDL Number: MFCD21605789
• PubChem SID: 162027840
• PubChem CID: 66509361

CALCULATED PROPERTIES

• Acid pKa: 15.017465
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.0541692
• LogD (pH = 7.4): -2.2777658
• Log P: 0.15929621
• Molar Refractivity: 71.9005 cm^3
• Polarizability: 28.612335 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false