3-(pyrrolidine-1-carbonyl)morpholine

• ChemBase ID: 62788
• Molecular Formular: C9H16N2O2
• Molecular Mass: 184.23554
• Monoisotopic Mass: 184.12117776
• SMILES: C(=O)(N1CCCC1)C1NCCOC1
• Canonical SMILES: O=C(N1CCCC1)C1COCCN1
• InChI: InChI=1S/C9H16N2O2/c12-9(11-4-1-2-5-11)8-7-13-6-3-10-8/h8,10H,1-7H2
• InChIKey: MODHXEXNYOANLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-carbonyl)morpholine
• IUPAC Traditional name: 3-(pyrrolidine-1-carbonyl)morpholine
• Synonyms: Morpholin-3-yl-pyrrolidin-1-yl-methanone

Database IDs

• MDL Number: MFCD18381643
• PubChem SID: 162028527
• PubChem CID: 23053704

CALCULATED PROPERTIES

• Acid pKa: 18.091688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2206397
• LogD (pH = 7.4): -0.83294487
• Log P: -0.67523235
• Molar Refractivity: 48.7544 cm^3
• Polarizability: 19.298449 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false