3-(oxan-4-ylformamido)propanoic acid

• ChemBase ID: 45734
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: C(=O)(NCCC(=O)O)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)NCCC(=O)O
• InChI: InChI=1S/C9H15NO4/c11-8(12)1-4-10-9(13)7-2-5-14-6-3-7/h7H,1-6H2,(H,10,13)(H,11,12)
• InChIKey: PUEXMSUDHAETLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(oxan-4-ylformamido)propanoic acid
• IUPAC Traditional name: 3-(oxan-4-ylformamido)propanoic acid
• Synonyms: N-(Tetrahydro-2H-pyran-4-ylcarbonyl)-beta-alanine

Database IDs

• MDL Number: MFCD11170003
• PubChem SID: 162050497
• PubChem CID: 20586206

CALCULATED PROPERTIES

• Acid pKa: 4.357555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8414943
• LogD (pH = 7.4): -3.5909698
• Log P: -0.6706104
• Molar Refractivity: 48.8973 cm^3
• Polarizability: 19.111729 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false