methyl 1-(oxan-4-yl)pyrrolidine-2-carboxylate

• ChemBase ID: 239327
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: N1(C(C(=O)OC)CCC1)C1CCOCC1
• Canonical SMILES: COC(=O)C1CCCN1C1CCOCC1
• InChI: InChI=1S/C11H19NO3/c1-14-11(13)10-3-2-6-12(10)9-4-7-15-8-5-9/h9-10H,2-8H2,1H3
• InChIKey: UIYPFJAXWCAQEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(oxan-4-yl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 1-(oxan-4-yl)pyrrolidine-2-carboxylate
• Synonyms: methyl 1-(oxan-4-yl)pyrrolidine-2-carboxylate

Database IDs

• MDL Number: MFCD19395640
• PubChem SID: 164295237
• PubChem CID: 63937295

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1144521
• LogD (pH = 7.4): -0.34619576
• Log P: 0.39298669
• Molar Refractivity: 56.6036 cm^3
• Polarizability: 22.53687 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.275

Product Information

• Purity: 95%