ethyl 3-[(oxolan-2-ylmethyl)amino]propanoate

• ChemBase ID: 24356
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: C(=O)(CCNCC1OCCC1)OCC
• Canonical SMILES: CCOC(=O)CCNCC1CCCO1
• InChI: InChI=1S/C10H19NO3/c1-2-13-10(12)5-6-11-8-9-4-3-7-14-9/h9,11H,2-8H2,1H3
• InChIKey: RJHXXXSWERTHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(oxolan-2-ylmethyl)amino]propanoate
• IUPAC Traditional name: ethyl 3-[(oxolan-2-ylmethyl)amino]propanoate
• Synonyms: Ethyl 3-[(tetrahydro-2-furanylmethyl)amino]-propanoate

Database IDs

• MDL Number: MFCD10687284
• PubChem SID: 160987663
• PubChem CID: 43242688

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6751623
• LogD (pH = 7.4): -1.3715324
• Log P: 0.4434086
• Molar Refractivity: 53.2498 cm^3
• Polarizability: 21.421143 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false