2-(N-methyl-1-oxan-4-ylformamido)acetic acid

• ChemBase ID: 45733
• Molecular Formular: C9H15NO4
• Molecular Mass: 201.2197
• Monoisotopic Mass: 201.10010797
• SMILES: C(=O)(N(CC(=O)O)C)C1CCOCC1
• Canonical SMILES: CN(C(=O)C1CCOCC1)CC(=O)O
• InChI: InChI=1S/C9H15NO4/c1-10(6-8(11)12)9(13)7-2-4-14-5-3-7/h7H,2-6H2,1H3,(H,11,12)
• InChIKey: WKGLKKQUWDPHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-methyl-1-oxan-4-ylformamido)acetic acid
• IUPAC Traditional name: (N-methyl-1-oxan-4-ylformamido)acetic acid
• Synonyms: 2-[Methyl(tetrahydro-2H-pyran-4-ylcarbonyl)amino]-acetic acid

Database IDs

• MDL Number: MFCD11170103
• PubChem SID: 162050496
• PubChem CID: 28778128

CALCULATED PROPERTIES

• Acid pKa: 3.9465504
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.244816
• LogD (pH = 7.4): -3.8728719
• Log P: -0.6839471
• Molar Refractivity: 49.0946 cm^3
• Polarizability: 19.111729 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false