methyl (1S,5R,7R)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

• ChemBase ID: 194810
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OC)C=C3)CN(C1=O)CCCC
• Canonical SMILES: CCCCN1C[C@@]23[C@H](C1=O)C([C@@H](O3)C=C2)C(=O)OC
• InChI: InChI=1S/C14H19NO4/c1-3-4-7-15-8-14-6-5-9(19-14)10(13(17)18-2)11(14)12(15)16/h5-6,9-11H,3-4,7-8H2,1-2H3/t9-,10?,11+,14-/m1/s1
• InChIKey: HTEJZFBCGKMFRG-OAYJICASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,5R,7R)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC Traditional name: methyl (1S,5R,7R)-3-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

Database IDs

• PubChem SID: 164250720
• PubChem CID: 16398411

CALCULATED PROPERTIES

• Acid pKa: 16.100416
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.62532204
• LogD (pH = 7.4): 0.6253221
• Log P: 0.6253221
• Molar Refractivity: 68.5942 cm^3
• Polarizability: 26.809084 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds