2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 243448
• Molecular Formular: C18H23NO6
• Molecular Mass: 349.37832
• Monoisotopic Mass: 349.15253746
• SMILES: C1(C(N(C(=O)C1)CCCOC)c1c2c(OCCCO2)ccc1)C(=O)O
• Canonical SMILES: COCCCN1C(=O)CC(C1c1cccc2c1OCCCO2)C(=O)O
• InChI: InChI=1S/C18H23NO6/c1-23-8-3-7-19-15(20)11-13(18(21)22)16(19)12-5-2-6-14-17(12)25-10-4-9-24-14/h2,5-6,13,16H,3-4,7-11H2,1H3,(H,21,22)
• InChIKey: WZSWXRRYVLSEFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(3-methoxypropyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD22578673
• PubChem SID: 164299358
• PubChem CID: 53579018

CALCULATED PROPERTIES

• Acid pKa: 3.98051
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1351696
• LogD (pH = 7.4): -2.7771082
• Log P: 0.3930354
• Molar Refractivity: 89.255 cm^3
• Polarizability: 34.817955 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.024

Product Information

• Purity: 95%