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

• ChemBase ID: 201649
• Molecular Formular: C22H27NO5
• Molecular Mass: 385.45348
• Monoisotopic Mass: 385.18892297
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCC(C)C)C=C3)C(c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)C(N1C[C@@]23[C@H](C1=O)C([C@@H](O3)C=C2)C(=O)OCC(C)C)C
• InChI: InChI=1S/C22H27NO5/c1-13(2)11-27-21(25)18-17-9-10-22(28-17)12-23(20(24)19(18)22)14(3)15-5-7-16(26-4)8-6-15/h5-10,13-14,17-19H,11-12H2,1-4H3/t14?,17-,18?,19+,22-/m1/s1
• InChIKey: VTUBHADBCXCYLY-QNRDCZKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC Traditional name: 2-methylpropyl (1S,5R,7R)-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

Database IDs

• PubChem SID: 164257559
• PubChem CID: 16399894

CALCULATED PROPERTIES

• Acid pKa: 16.042233
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.529103
• LogD (pH = 7.4): 2.529103
• Log P: 2.529103
• Molar Refractivity: 103.9594 cm^3
• Polarizability: 40.723125 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds