methyl (2S)-1-({4-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}carbamoyl)pyrrolidine-2-carboxylate

• ChemBase ID: 194117
• Molecular Formular: C20H20N2O5
• Molecular Mass: 368.3832
• Monoisotopic Mass: 368.13722175
• SMILES: C(=O)(N1[C@H](C(=O)OC)CCC1)Nc1cc2c(c3c(o2)cccc3)cc1OC
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Nc1cc2oc3c(c2cc1OC)cccc3
• InChI: InChI=1S/C20H20N2O5/c1-25-18-10-13-12-6-3-4-8-16(12)27-17(13)11-14(18)21-20(24)22-9-5-7-15(22)19(23)26-2/h3-4,6,8,10-11,15H,5,7,9H2,1-2H3,(H,21,24)/t15-/m0/s1
• InChIKey: AZFGHQDASOIIGK-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-({4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}carbamoyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-({4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}carbamoyl)pyrrolidine-2-carboxylate

Database IDs

• PubChem SID: 164250027
• PubChem CID: 11874668

CALCULATED PROPERTIES

• Acid pKa: 11.402954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5867233
• LogD (pH = 7.4): 2.586683
• Log P: 2.5867238
• Molar Refractivity: 99.1631 cm^3
• Polarizability: 39.99333 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds