methyl 5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 35748
• Molecular Formular: C10H14N2O3
• Molecular Mass: 210.22976
• Monoisotopic Mass: 210.10044232
• SMILES: c1(noc(c1)CN1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1noc(c1)CN1CCCC1
• InChI: InChI=1S/C10H14N2O3/c1-14-10(13)9-6-8(15-11-9)7-12-4-2-3-5-12/h6H,2-5,7H2,1H3
• InChIKey: YIWUDVCQTKIBAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: methyl 5-(pyrrolidin-1-ylmethyl)-1,2-oxazole-3-carboxylate
• Synonyms: Methyl 5-(pyrrolidin-1-ylmethyl)isoxazole-3-carboxylate

Database IDs

• MDL Number: MFCD10485387
• PubChem SID: 160999055
• PubChem CID: 24225539

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.3381214
• LogD (pH = 7.4): 0.35193074
• Log P: 0.79431385
• Molar Refractivity: 55.1145 cm^3
• Polarizability: 20.8073 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false