ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate

C15H17NO4 — CID 54737685

IUPACethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N([C@H](C)c2ccccc2)C1
InChIInChI=1S/C15H17NO4/c1-3-20-15(19)12-9-16(14(18)13(12)17)10(2)11-7-5-4-6-8-11/h4-8,10,17H,3,9H2,1-2H3/t10-/m1/s1
InChIKeyYWQMHUNEWPSKBF-SNVBAGLBSA-N
MW275.30 g/mol
LogP1.97
Rot. Bonds4

About ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate

ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate (PubChem CID 54737685) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate
PubChem CID54737685
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N([C@H](C)c2ccccc2)C1
InChIInChI=1S/C15H17NO4/c1-3-20-15(19)12-9-16(14(18)13(12)17)10(2)11-7-5-4-6-8-11/h4-8,10,17H,3,9H2,1-2H3/t10-/m1/s1
InChIKeyYWQMHUNEWPSKBF-SNVBAGLBSA-N
XLogP1.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate (CID 54737685) is ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)N([C@H](C)c2ccccc2)C1.
What is the InChIKey of ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate?
The InChIKey is YWQMHUNEWPSKBF-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17NO4/c1-3-20-15(19)12-9-16(14(18)13(12)17)10(2)11-7-5-4-6-8-11/h4-8,10,17H,3,9H2,1-2H3/t10-/m1/s1.
What are the key properties of ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate?
ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-5-oxo-1-[(1R)-1-phenylethyl]-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 54737685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).