ethyl 2-[(3-ethylimidazol-4-yl)-hydroxymethyl]-3-methylbutanoate

C13H22N2O3 — CID 66134341

IUPACethyl 2-[(3-ethylimidazol-4-yl)-hydroxymethyl]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C(O)c1cncn1CC
InChIInChI=1S/C13H22N2O3/c1-5-15-8-14-7-10(15)12(16)11(9(3)4)13(17)18-6-2/h7-9,11-12,16H,5-6H2,1-4H3
InChIKeyVKIPXUPVZRVSHS-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.77
Rot. Bonds6

About ethyl 2-[(3-ethylimidazol-4-yl)-hydroxymethyl]-3-methylbutanoate

ethyl 2-[(3-ethylimidazol-4-yl)-hydroxymethyl]-3-methylbutanoate (PubChem CID 66134341) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 2-[(3-ethylimidazol-4-yl)-hydroxymethyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(3-ethylimidazol-4-yl)-hydroxymethyl]-3-methylbutanoate
PubChem CID66134341
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nameethyl 2-[(3-ethylimidazol-4-yl)-hydroxymethyl]-3-methylbutanoate
SMILESCCOC(=O)C(C(C)C)C(O)c1cncn1CC
InChIInChI=1S/C13H22N2O3/c1-5-15-8-14-7-10(15)12(16)11(9(3)4)13(17)18-6-2/h7-9,11-12,16H,5-6H2,1-4H3
InChIKeyVKIPXUPVZRVSHS-UHFFFAOYSA-N
XLogP1.77
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(3-ethylimidazol-4-yl)-3-methylbutan-1-ol
CID 115347562
2-amino-1-(3-ethylimidazol-4-yl)butan-1-ol
CID 66133374
2-(3-ethylimidazol-4-yl)propanoic acid
CID 83873746
ethyl 3-(diethylamino)-3-(3-ethylimidazol-4-yl)propanoate
CID 66133938
ethyl 2-anilino-2-(3-ethylimidazol-4-yl)acetate
CID 66133494
3-amino-3-(3-ethylimidazol-4-yl)propanoic acid
CID 66132745
ethyl 2-(4-chloroanilino)-2-(3-ethylimidazol-4-yl)acetate
CID 66133075
ethyl 2-[hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylbutanoate
CID 62398184
1-(3-ethylimidazol-4-yl)-2-methoxyethanol
CID 79566598
5-amino-4-(3-ethylimidazol-4-yl)pentan-2-ol
CID 81422830
2-(dimethylamino)-2-(3-ethylimidazol-4-yl)acetic acid
CID 66133106
2-amino-1-(3-propylimidazol-4-yl)butan-1-ol
CID 66129932

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-ethylimidazol-4-yl)-hydroxymethyl]-3-methylbutanoate?
The IUPAC name of ethyl 2-[(3-ethylimidazol-4-yl)-hydroxymethyl]-3-methylbutanoate (CID 66134341) is ethyl 2-[(3-ethylimidazol-4-yl)-hydroxymethyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[(3-ethylimidazol-4-yl)-hydroxymethyl]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[(3-ethylimidazol-4-yl)-hydroxymethyl]-3-methylbutanoate is CCOC(=O)C(C(C)C)C(O)c1cncn1CC.
What is the InChIKey of ethyl 2-[(3-ethylimidazol-4-yl)-hydroxymethyl]-3-methylbutanoate?
The InChIKey is VKIPXUPVZRVSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-5-15-8-14-7-10(15)12(16)11(9(3)4)13(17)18-6-2/h7-9,11-12,16H,5-6H2,1-4H3.
What are the key properties of ethyl 2-[(3-ethylimidazol-4-yl)-hydroxymethyl]-3-methylbutanoate?
ethyl 2-[(3-ethylimidazol-4-yl)-hydroxymethyl]-3-methylbutanoate has a molecular weight of 254.33 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-ethylimidazol-4-yl)-hydroxymethyl]-3-methylbutanoate is sourced from PubChem (CID 66134341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).