tert-butyl 3-(morpholin-3-yl)propanoate

• ChemBase ID: 811977
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: C(=O)(CCC1COCCN1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)CCC1COCCN1
• InChI: InChI=1S/C11H21NO3/c1-11(2,3)15-10(13)5-4-9-8-14-7-6-12-9/h9,12H,4-8H2,1-3H3
• InChIKey: ZKXCNRADZYJAOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(morpholin-3-yl)propanoate
• IUPAC Traditional name: tert-butyl 3-(morpholin-3-yl)propanoate
• Synonyms: TERT-BUTYL 3-MORPHOLIN-3-YL-PROPIONATE

Database IDs

• CAS Number: 885274-03-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.60711
• LogD (pH = 7.4): 0.12687537
• Log P: 0.8518991
• Molar Refractivity: 57.5518 cm^3
• Polarizability: 23.25672 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%