N-methyl-4-[(3S)-pyrrolidin-3-yloxy]benzamide

• ChemBase ID: 297603
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: CNC(=O)c1ccc(cc1)O[C@H]1CCNC1
• Canonical SMILES: CNC(=O)c1ccc(cc1)O[C@@H]1CNCC1
• InChI: InChI=1S/C12H16N2O2/c1-13-12(15)9-2-4-10(5-3-9)16-11-6-7-14-8-11/h2-5,11,14H,6-8H2,1H3,(H,13,15)/t11-/m0/s1
• InChIKey: ZRWYOBDNLPIKAH-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-[(3S)-pyrrolidin-3-yloxy]benzamide
• IUPAC Traditional name: N-methyl-4-[(3S)-pyrrolidin-3-yloxy]benzamide
• Synonyms: N-Methyl-4-[(3S)-pyrrolidinyloxy]benzamide; N-甲基-4-[(3S)-吡咯烷氧基]苯甲酰胺

Database IDs

• MDL Number: MFCD08060985
• PubChem SID: 180683134
• PubChem CID: 42553250

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.974008
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.7561166
• LogD (pH = 7.4): -2.2547035
• Log P: 0.47368935
• Molar Refractivity: 61.7873 cm^3
• Polarizability: 23.84116 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%