N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide

• ChemBase ID: 295027
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: CC(=O)N[C@H]1CCN(C1)Cc1ccccc1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C13H18N2O/c1-11(16)14-13-7-8-15(10-13)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,14,16)/t13-/m0/s1
• InChIKey: CMSWETNAAPYFSH-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide
• Synonyms: (S)-(-)-1-Benzyl-3-acetamidopyrrolidine; (S)-(-)-1-苄基-3-乙酰氨基吡咯烷

Database IDs

• CAS Number: 114636-30-5
• MDL Number: MFCD03788746
• Beilstein Number: 6479772
• PubChem SID: 180680558
• PubChem CID: 7016133

CALCULATED PROPERTIES

• Acid pKa: 15.984328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9039872
• LogD (pH = 7.4): -0.13861959
• Log P: 0.8847073
• Molar Refractivity: 64.5609 cm^3
• Polarizability: 25.2276 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46°C
• Optical Rotation: -38 (c=1 in methanol)

Safety Information

• Safety Statements: 22-24/25
• TSCA Listed: 否

Product Information

• Purity: 98%, ee 99%

REFERENCES

• Product of Toray Industries, Inc.