ethyl 3-hydroxy-4-(2-oxo-3-propylimidazol-1-yl)butanoate

C12H20N2O4 — CID 82777007

IUPACethyl 3-hydroxy-4-(2-oxo-3-propylimidazol-1-yl)butanoate
SMILESCCCn1ccn(CC(O)CC(=O)OCC)c1=O
InChIInChI=1S/C12H20N2O4/c1-3-5-13-6-7-14(12(13)17)9-10(15)8-11(16)18-4-2/h6-7,10,15H,3-5,8-9H2,1-2H3
InChIKeyKLGFLHIIAVWCIX-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.37
Rot. Bonds7

About ethyl 3-hydroxy-4-(2-oxo-3-propylimidazol-1-yl)butanoate

ethyl 3-hydroxy-4-(2-oxo-3-propylimidazol-1-yl)butanoate (PubChem CID 82777007) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-(2-oxo-3-propylimidazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-(2-oxo-3-propylimidazol-1-yl)butanoate
PubChem CID82777007
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Nameethyl 3-hydroxy-4-(2-oxo-3-propylimidazol-1-yl)butanoate
SMILESCCCn1ccn(CC(O)CC(=O)OCC)c1=O
InChIInChI=1S/C12H20N2O4/c1-3-5-13-6-7-14(12(13)17)9-10(15)8-11(16)18-4-2/h6-7,10,15H,3-5,8-9H2,1-2H3
InChIKeyKLGFLHIIAVWCIX-UHFFFAOYSA-N
XLogP0.37
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-(2-oxo-3-propylimidazol-1-yl)butanoate?
The IUPAC name of ethyl 3-hydroxy-4-(2-oxo-3-propylimidazol-1-yl)butanoate (CID 82777007) is ethyl 3-hydroxy-4-(2-oxo-3-propylimidazol-1-yl)butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-(2-oxo-3-propylimidazol-1-yl)butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-(2-oxo-3-propylimidazol-1-yl)butanoate is CCCn1ccn(CC(O)CC(=O)OCC)c1=O.
What is the InChIKey of ethyl 3-hydroxy-4-(2-oxo-3-propylimidazol-1-yl)butanoate?
The InChIKey is KLGFLHIIAVWCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-3-5-13-6-7-14(12(13)17)9-10(15)8-11(16)18-4-2/h6-7,10,15H,3-5,8-9H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-4-(2-oxo-3-propylimidazol-1-yl)butanoate?
ethyl 3-hydroxy-4-(2-oxo-3-propylimidazol-1-yl)butanoate has a molecular weight of 256.30 g/mol, XLogP of 0.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-(2-oxo-3-propylimidazol-1-yl)butanoate is sourced from PubChem (CID 82777007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).