ethyl 4-hydroxy-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-2H-pyrrole-3-carboxylate

C11H17NO5 — CID 142564838

IUPACethyl 4-hydroxy-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N([C@@H](C)COC)C1
InChIInChI=1S/C11H17NO5/c1-4-17-11(15)8-5-12(7(2)6-16-3)10(14)9(8)13/h7,13H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyIIKXHDDMFMHBHJ-ZETCQYMHSA-N
MW243.26 g/mol
LogP0.24
Rot. Bonds5

About ethyl 4-hydroxy-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-2H-pyrrole-3-carboxylate

ethyl 4-hydroxy-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 142564838) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is ethyl 4-hydroxy-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID142564838
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Nameethyl 4-hydroxy-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)N([C@@H](C)COC)C1
InChIInChI=1S/C11H17NO5/c1-4-17-11(15)8-5-12(7(2)6-16-3)10(14)9(8)13/h7,13H,4-6H2,1-3H3/t7-/m0/s1
InChIKeyIIKXHDDMFMHBHJ-ZETCQYMHSA-N
XLogP0.24
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-2H-pyrrole-3-carboxylate (CID 142564838) is ethyl 4-hydroxy-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-2H-pyrrole-3-carboxylate is CCOC(=O)C1=C(O)C(=O)N([C@@H](C)COC)C1.
What is the InChIKey of ethyl 4-hydroxy-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is IIKXHDDMFMHBHJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17NO5/c1-4-17-11(15)8-5-12(7(2)6-16-3)10(14)9(8)13/h7,13H,4-6H2,1-3H3/t7-/m0/s1.
What are the key properties of ethyl 4-hydroxy-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-2H-pyrrole-3-carboxylate?
ethyl 4-hydroxy-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 243.26 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-1-[(2S)-1-methoxypropan-2-yl]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 142564838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).