ethyl (2R)-3-(4-cyanoimidazol-1-yl)-2-hydroxypropanoate

C9H11N3O3 — CID 155660298

IUPACethyl (2R)-3-(4-cyanoimidazol-1-yl)-2-hydroxypropanoate
SMILESCCOC(=O)[C@H](O)Cn1cnc(C#N)c1
InChIInChI=1S/C9H11N3O3/c1-2-15-9(14)8(13)5-12-4-7(3-10)11-6-12/h4,6,8,13H,2,5H2,1H3/t8-/m1/s1
InChIKeyDKXZGFBVEWIODI-MRVPVSSYSA-N
MW209.20 g/mol
LogP-0.32
Rot. Bonds4

About ethyl (2R)-3-(4-cyanoimidazol-1-yl)-2-hydroxypropanoate

ethyl (2R)-3-(4-cyanoimidazol-1-yl)-2-hydroxypropanoate (PubChem CID 155660298) has the molecular formula C9H11N3O3 and a molecular weight of 209.20 g/mol. Its IUPAC name is ethyl (2R)-3-(4-cyanoimidazol-1-yl)-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-(4-cyanoimidazol-1-yl)-2-hydroxypropanoate
PubChem CID155660298
Molecular FormulaC9H11N3O3
Molecular Weight209.20 g/mol
Exact Mass209.08
IUPAC Nameethyl (2R)-3-(4-cyanoimidazol-1-yl)-2-hydroxypropanoate
SMILESCCOC(=O)[C@H](O)Cn1cnc(C#N)c1
InChIInChI=1S/C9H11N3O3/c1-2-15-9(14)8(13)5-12-4-7(3-10)11-6-12/h4,6,8,13H,2,5H2,1H3/t8-/m1/s1
InChIKeyDKXZGFBVEWIODI-MRVPVSSYSA-N
XLogP-0.32
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-(4-cyanoimidazol-1-yl)-2-hydroxypropanoate?
The IUPAC name of ethyl (2R)-3-(4-cyanoimidazol-1-yl)-2-hydroxypropanoate (CID 155660298) is ethyl (2R)-3-(4-cyanoimidazol-1-yl)-2-hydroxypropanoate.
What is the SMILES notation for ethyl (2R)-3-(4-cyanoimidazol-1-yl)-2-hydroxypropanoate?
The canonical SMILES for ethyl (2R)-3-(4-cyanoimidazol-1-yl)-2-hydroxypropanoate is CCOC(=O)[C@H](O)Cn1cnc(C#N)c1.
What is the InChIKey of ethyl (2R)-3-(4-cyanoimidazol-1-yl)-2-hydroxypropanoate?
The InChIKey is DKXZGFBVEWIODI-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-2-15-9(14)8(13)5-12-4-7(3-10)11-6-12/h4,6,8,13H,2,5H2,1H3/t8-/m1/s1.
What are the key properties of ethyl (2R)-3-(4-cyanoimidazol-1-yl)-2-hydroxypropanoate?
ethyl (2R)-3-(4-cyanoimidazol-1-yl)-2-hydroxypropanoate has a molecular weight of 209.20 g/mol, XLogP of -0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-(4-cyanoimidazol-1-yl)-2-hydroxypropanoate is sourced from PubChem (CID 155660298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).