2-(1-propylpyrrolidin-3-yl)acetic acid

• ChemBase ID: 50463
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: N1(CC(CC(=O)O)CC1)CCC
• Canonical SMILES: CCCN1CCC(C1)CC(=O)O
• InChI: InChI=1S/C9H17NO2/c1-2-4-10-5-3-8(7-10)6-9(11)12/h8H,2-7H2,1H3,(H,11,12)
• InChIKey: XKXXPMIXFIYTMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-propylpyrrolidin-3-yl)acetic acid
• IUPAC Traditional name: (1-propylpyrrolidin-3-yl)acetic acid
• Synonyms: 2-(1-Propyl-3-pyrrolidinyl)acetic acid

Database IDs

• MDL Number: MFCD13563019
• PubChem SID: 162055226
• PubChem CID: 53408614

CALCULATED PROPERTIES

• Acid pKa: 4.443698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7959499
• LogD (pH = 7.4): -1.7665962
• Log P: -1.7669559
• Molar Refractivity: 47.5397 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false