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

C12H20N2O4 — CID 82777276

IUPACethyl 3-hydroxy-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoate
SMILESCCOC(=O)CC(O)Cn1ccn(C(C)C)c1=O
InChIInChI=1S/C12H20N2O4/c1-4-18-11(16)7-10(15)8-13-5-6-14(9(2)3)12(13)17/h5-6,9-10,15H,4,7-8H2,1-3H3
InChIKeyAOKBKGFVGWYGJK-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.54
Rot. Bonds6

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

ethyl 3-hydroxy-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoate (PubChem CID 82777276) 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-propan-2-ylimidazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoate
PubChem CID82777276
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Nameethyl 3-hydroxy-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoate
SMILESCCOC(=O)CC(O)Cn1ccn(C(C)C)c1=O
InChIInChI=1S/C12H20N2O4/c1-4-18-11(16)7-10(15)8-13-5-6-14(9(2)3)12(13)17/h5-6,9-10,15H,4,7-8H2,1-3H3
InChIKeyAOKBKGFVGWYGJK-UHFFFAOYSA-N
XLogP0.54
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.54
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-propan-2-ylimidazol-1-yl)butanoate?
The IUPAC name of ethyl 3-hydroxy-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoate (CID 82777276) is ethyl 3-hydroxy-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoate is CCOC(=O)CC(O)Cn1ccn(C(C)C)c1=O.
What is the InChIKey of ethyl 3-hydroxy-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoate?
The InChIKey is AOKBKGFVGWYGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-4-18-11(16)7-10(15)8-13-5-6-14(9(2)3)12(13)17/h5-6,9-10,15H,4,7-8H2,1-3H3.
What are the key properties of ethyl 3-hydroxy-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoate?
ethyl 3-hydroxy-4-(2-oxo-3-propan-2-ylimidazol-1-yl)butanoate has a molecular weight of 256.30 g/mol, XLogP of 0.54, 6 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-propan-2-ylimidazol-1-yl)butanoate is sourced from PubChem (CID 82777276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).