ethyl 2-(3-{[(3-chlorophenyl)methyl]amino}oxetan-3-yl)acetate

• ChemBase ID: 136379
• Molecular Formular: C14H18ClNO3
• Molecular Mass: 283.75062
• Monoisotopic Mass: 283.09752112
• SMILES: CCOC(=O)CC1(COC1)NCc1cccc(c1)Cl
• Canonical SMILES: CCOC(=O)CC1(COC1)NCc1cccc(c1)Cl
• InChI: InChI=1S/C14H18ClNO3/c1-2-19-13(17)7-14(9-18-10-14)16-8-11-4-3-5-12(15)6-11/h3-6,16H,2,7-10H2,1H3
• InChIKey: IDFHLCJAYJHJCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-{[(3-chlorophenyl)methyl]amino}oxetan-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(3-{[(3-chlorophenyl)methyl]amino}oxetan-3-yl)acetate
• Synonyms: Ethyl {3-[(3-chlorobenzyl)amino]-3-oxetanyl}acetate

Database IDs

• MDL Number: MFCD14586440
• PubChem SID: 162230649
• PubChem CID: 71309766

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4996248
• LogD (pH = 7.4): 1.9357564
• Log P: 2.1183727
• Molar Refractivity: 73.0468 cm^3
• Polarizability: 29.198942 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C14H18ClNO3

DETAILS

Sigma Aldrich - L500275

Other Notes
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