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

• ChemBase ID: 194756
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)O)C=C3)CN(C1=O)CCCC
• Canonical SMILES: CCCCN1C[C@]23[C@H](C1=O)C([C@@H](O2)C=C3)C(=O)O
• InChI: InChI=1S/C13H17NO4/c1-2-3-6-14-7-13-5-4-8(18-13)9(12(16)17)10(13)11(14)15/h4-5,8-10H,2-3,6-7H2,1H3,(H,16,17)/t8-,9?,10+,13-/m1/s1
• InChIKey: NDFHHBIZCGCWAK-STJJODOGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250666
• PubChem CID: 16398393

CALCULATED PROPERTIES

• Acid pKa: 4.239937
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8015365
• LogD (pH = 7.4): -2.5264616
• Log P: 0.47942802
• Molar Refractivity: 63.8251 cm^3
• Polarizability: 24.738775 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds