1-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 17028
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: N1(CC(CC1=O)C(=O)O)CCCOCC
• Canonical SMILES: CCOCCCN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C10H17NO4/c1-2-15-5-3-4-11-7-8(10(13)14)6-9(11)12/h8H,2-7H2,1H3,(H,13,14)
• InChIKey: VVPIRIYDBVTFNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-ethoxypropyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3-Ethoxy-propyl)-5-oxo-pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD04989730
• PubChem SID: 160980335
• PubChem CID: 3159024

CALCULATED PROPERTIES

• Acid pKa: 4.148896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9746555
• LogD (pH = 7.4): -3.6750588
• Log P: -0.60748905
• Molar Refractivity: 53.898 cm^3
• Polarizability: 20.932104 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false