ethyl 1-[(1R)-1-phenylethyl]-1H-pyrrole-2-carboxylate

• ChemBase ID: 163653
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: c1cc(n(c1)[C@@H](c1ccccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cccn1[C@@H](c1ccccc1)C
• InChI: InChI=1S/C15H17NO2/c1-3-18-15(17)14-10-7-11-16(14)12(2)13-8-5-4-6-9-13/h4-12H,3H2,1-2H3/t12-/m1/s1
• InChIKey: YRYOWTHHYBWOJL-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(1R)-1-phenylethyl]-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 1-[(1R)-1-phenylethyl]pyrrole-2-carboxylate
• Synonyms: 1-[(1R)-1-Phenylethyl]-1H-pyrrole-2-carboxylic Acid Ethyl Ester; (R)-Ethyl 1-(1-phenylethyl)-1H-pyrrole-2-carboxylate; Carboetomidate

Database IDs

• CAS Number: 1257067-10-9
• PubChem SID: 162257788
• PubChem CID: 46186827

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6981401
• LogD (pH = 7.4): 3.6981401
• Log P: 3.6981401
• Molar Refractivity: 71.3963 cm^3
• Polarizability: 27.500578 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C176585

Carboetomidate is the pyrolle analog of the hypnotic Etomidate (E933300). Carboetomidate was specifically designed not to bind with high affinity to 11β-hydroxylase. Carboetomidate is a promising new sedative hypnotic for use in critically ill patients as

REFERENCES

• Cotten, J.F. et al.: Anesthesiology, 112, 637 (2010)