(2S)-1-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 207541
• Molecular Formular: C19H19NO6
• Molecular Mass: 357.35726
• Monoisotopic Mass: 357.12123733
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N1[C@H](C(=O)O)CCC1)cc3)CCC2
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C19H19NO6/c21-17(20-8-2-5-15(20)18(22)23)10-25-11-6-7-13-12-3-1-4-14(12)19(24)26-16(13)9-11/h6-7,9,15H,1-5,8,10H2,(H,22,23)/t15-/m0/s1
• InChIKey: QDLJHWPBPAZKHV-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-({4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[2-({4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164263451
• PubChem CID: 6352291

CALCULATED PROPERTIES

• Acid pKa: 3.2089765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7532505
• LogD (pH = 7.4): -1.9282444
• Log P: 1.515606
• Molar Refractivity: 90.5208 cm^3
• Polarizability: 35.141037 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds