ethyl 3-[(cyclopropylmethyl)amino]propanoate

• ChemBase ID: 264267
• Molecular Formular: C9H17NO2
• Molecular Mass: 171.23678
• Monoisotopic Mass: 171.12592879
• SMILES: C(=O)(CCNCC1CC1)OCC
• Canonical SMILES: CCOC(=O)CCNCC1CC1
• InChI: InChI=1S/C9H17NO2/c1-2-12-9(11)5-6-10-7-8-3-4-8/h8,10H,2-7H2,1H3
• InChIKey: LJZXBBGJVOZLGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(cyclopropylmethyl)amino]propanoate
• IUPAC Traditional name: ethyl 3-[(cyclopropylmethyl)amino]propanoate
• Synonyms: ethyl 3-[(cyclopropylmethyl)amino]propanoate

Database IDs

• MDL Number: MFCD11652214
• PubChem SID: 164320177
• PubChem CID: 15428818

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4047809
• LogD (pH = 7.4): -1.5901343
• Log P: 0.80539685
• Molar Refractivity: 46.9371 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.408

Product Information

• Purity: 95%