tert-butyl 3-[methyl(pyridin-3-ylmethyl)amino]propanoate

• ChemBase ID: 86876
• Molecular Formular: C14H22N2O2
• Molecular Mass: 250.33668
• Monoisotopic Mass: 250.16812795
• SMILES: O(C(=O)CCN(Cc1cccnc1)C)C(C)(C)C
• Canonical SMILES: CN(Cc1cccnc1)CCC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)7-9-16(4)11-12-6-5-8-15-10-12/h5-6,8,10H,7,9,11H2,1-4H3
• InChIKey: ULNBFHFHOICCCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-[methyl(pyridin-3-ylmethyl)amino]propanoate
• IUPAC Traditional name: tert-butyl 3-[methyl(pyridin-3-ylmethyl)amino]propanoate
• Synonyms: tert-butyl 3-[methyl(pyridin-3-ylmethyl)amino]propanoate

Database IDs

• MDL Number: MFCD02180876
• PubChem SID: 162073992
• PubChem CID: 2800629

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9937767
• LogD (pH = 7.4): 0.78035563
• Log P: 1.6118199
• Molar Refractivity: 71.8025 cm^3
• Polarizability: 28.289587 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true