ethyl 4-(1-hydroxy-2-oxobutyl)-1H-pyrrole-2-carboxylate

C11H15NO4 — CID 90178951

IUPACethyl 4-(1-hydroxy-2-oxobutyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(O)C(=O)CC)c[nH]1
InChIInChI=1S/C11H15NO4/c1-3-9(13)10(14)7-5-8(12-6-7)11(15)16-4-2/h5-6,10,12,14H,3-4H2,1-2H3
InChIKeyLVVMMMDQJCNPTA-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.20
Rot. Bonds5

About ethyl 4-(1-hydroxy-2-oxobutyl)-1H-pyrrole-2-carboxylate

ethyl 4-(1-hydroxy-2-oxobutyl)-1H-pyrrole-2-carboxylate (PubChem CID 90178951) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is ethyl 4-(1-hydroxy-2-oxobutyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-hydroxy-2-oxobutyl)-1H-pyrrole-2-carboxylate
PubChem CID90178951
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Nameethyl 4-(1-hydroxy-2-oxobutyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(O)C(=O)CC)c[nH]1
InChIInChI=1S/C11H15NO4/c1-3-9(13)10(14)7-5-8(12-6-7)11(15)16-4-2/h5-6,10,12,14H,3-4H2,1-2H3
InChIKeyLVVMMMDQJCNPTA-UHFFFAOYSA-N
XLogP1.20
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-hydroxy-2-oxobutyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(1-hydroxy-2-oxobutyl)-1H-pyrrole-2-carboxylate (CID 90178951) is ethyl 4-(1-hydroxy-2-oxobutyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(1-hydroxy-2-oxobutyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(1-hydroxy-2-oxobutyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(C(O)C(=O)CC)c[nH]1.
What is the InChIKey of ethyl 4-(1-hydroxy-2-oxobutyl)-1H-pyrrole-2-carboxylate?
The InChIKey is LVVMMMDQJCNPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-3-9(13)10(14)7-5-8(12-6-7)11(15)16-4-2/h5-6,10,12,14H,3-4H2,1-2H3.
What are the key properties of ethyl 4-(1-hydroxy-2-oxobutyl)-1H-pyrrole-2-carboxylate?
ethyl 4-(1-hydroxy-2-oxobutyl)-1H-pyrrole-2-carboxylate has a molecular weight of 225.24 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-hydroxy-2-oxobutyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 90178951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).