methyl (1S,5R,7R)-3-(butan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

• ChemBase ID: 199375
• Molecular Formular: C14H19NO4
• Molecular Mass: 265.30496
• Monoisotopic Mass: 265.13140809
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OC)C=C3)C(CC)C
• Canonical SMILES: CCC(N1C[C@@]23[C@H](C1=O)C([C@@H](O3)C=C2)C(=O)OC)C
• InChI: InChI=1S/C14H19NO4/c1-4-8(2)15-7-14-6-5-9(19-14)10(13(17)18-3)11(14)12(15)16/h5-6,8-11H,4,7H2,1-3H3/t8?,9-,10?,11+,14-/m1/s1
• InChIKey: KFBGPCSVPAMFAN-DATMXOPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,5R,7R)-3-(butan-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC Traditional name: methyl (1S,5R,7R)-4-oxo-3-(sec-butyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

Database IDs

• PubChem SID: 164255285
• PubChem CID: 16399393

CALCULATED PROPERTIES

• Acid pKa: 16.077457
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5973284
• LogD (pH = 7.4): 0.5973284
• Log P: 0.5973284
• Molar Refractivity: 68.412 cm^3
• Polarizability: 26.809084 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (3:2)
• Classification: Derivatives & analogs of Natural Compounds