2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid

• ChemBase ID: 59883
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)O)CCCC2)CCOC
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCC2)C(=O)O
• InChI: InChI=1S/C17H21NO4/c1-22-11-10-18-15(19)13-7-3-2-6-12(13)14(16(20)21)17(18)8-4-5-9-17/h2-3,6-7,14H,4-5,8-11H2,1H3,(H,20,21)
• InChIKey: NQJLEFPWJXQZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid; (1S)-2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid
• IUPAC Traditional name: 2'-(2-methoxyethyl)-1'-oxo-4'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid; (1S)-2'-(2-methoxyethyl)-1'-oxo-4'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid
• Synonyms: 2'-(2-Methoxyethyl)-1'-oxo-1',4'-dihydro-2'H-spiro-[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid; 2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-4'-carboxylic acid

Database IDs

• MDL Number: MFCD11558241
• PubChem SID: 162064646
• PubChem CID: 47001188

CALCULATED PROPERTIES

• Acid pKa: 4.1063786
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5135385
• LogD (pH = 7.4): -1.1736947
• Log P: 1.9212738
• Molar Refractivity: 81.6716 cm^3
• Polarizability: 31.349173 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds