ethyl 3-hydroxy-3-(3-methylimidazol-4-yl)propanoate

C9H14N2O3 — CID 66118831

IUPACethyl 3-hydroxy-3-(3-methylimidazol-4-yl)propanoate
SMILESCCOC(=O)CC(O)c1cncn1C
InChIInChI=1S/C9H14N2O3/c1-3-14-9(13)4-8(12)7-5-10-6-11(7)2/h5-6,8,12H,3-4H2,1-2H3
InChIKeyGROVHAYUQLXCJK-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.41
Rot. Bonds4

About ethyl 3-hydroxy-3-(3-methylimidazol-4-yl)propanoate

ethyl 3-hydroxy-3-(3-methylimidazol-4-yl)propanoate (PubChem CID 66118831) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-(3-methylimidazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-(3-methylimidazol-4-yl)propanoate
PubChem CID66118831
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Nameethyl 3-hydroxy-3-(3-methylimidazol-4-yl)propanoate
SMILESCCOC(=O)CC(O)c1cncn1C
InChIInChI=1S/C9H14N2O3/c1-3-14-9(13)4-8(12)7-5-10-6-11(7)2/h5-6,8,12H,3-4H2,1-2H3
InChIKeyGROVHAYUQLXCJK-UHFFFAOYSA-N
XLogP0.41
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-(3-methylimidazol-4-yl)propanoate?
The IUPAC name of ethyl 3-hydroxy-3-(3-methylimidazol-4-yl)propanoate (CID 66118831) is ethyl 3-hydroxy-3-(3-methylimidazol-4-yl)propanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-(3-methylimidazol-4-yl)propanoate?
The canonical SMILES for ethyl 3-hydroxy-3-(3-methylimidazol-4-yl)propanoate is CCOC(=O)CC(O)c1cncn1C.
What is the InChIKey of ethyl 3-hydroxy-3-(3-methylimidazol-4-yl)propanoate?
The InChIKey is GROVHAYUQLXCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-14-9(13)4-8(12)7-5-10-6-11(7)2/h5-6,8,12H,3-4H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-3-(3-methylimidazol-4-yl)propanoate?
ethyl 3-hydroxy-3-(3-methylimidazol-4-yl)propanoate has a molecular weight of 198.22 g/mol, XLogP of 0.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-(3-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 66118831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).