10-(pyrrolidine-2-carbonyl)-1,4,7-trioxa-10-azacyclododecane

• ChemBase ID: 10963
• Molecular Formular: C13H24N2O4
• Molecular Mass: 272.34066
• Monoisotopic Mass: 272.17360726
• SMILES: C1OCCOCCN(CCOC1)C(=O)C1CCCN1
• Canonical SMILES: O=C(N1CCOCCOCCOCC1)C1CCCN1
• InChI: InChI=1S/C13H24N2O4/c16-13(12-2-1-3-14-12)15-4-6-17-8-10-19-11-9-18-7-5-15/h12,14H,1-11H2
• InChIKey: QVPLGYMYBOLTPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(pyrrolidine-2-carbonyl)-1,4,7-trioxa-10-azacyclododecane
• IUPAC Traditional name: 10-(pyrrolidine-2-carbonyl)-1,4,7-trioxa-10-azacyclododecane
• Synonyms: Pyrrolidin-2-yl-(1,4,7-trioxa-10-aza-cyclododec-10-yl)-methanone

Database IDs

• CAS Number: 436811-22-2
• MDL Number: MFCD00433999
• PubChem SID: 160974270
• PubChem CID: 3095254

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.9761462
• LogD (pH = 7.4): -3.127372
• Log P: -0.76918334
• Molar Refractivity: 70.8414 cm^3
• Polarizability: 28.08017 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false