ethyl 2,3-dihydroxy-3-(1-methylimidazol-4-yl)propanoate

C9H14N2O4 — CID 171867145

IUPACethyl 2,3-dihydroxy-3-(1-methylimidazol-4-yl)propanoate
SMILESCCOC(=O)C(O)C(O)c1cn(C)cn1
InChIInChI=1S/C9H14N2O4/c1-3-15-9(14)8(13)7(12)6-4-11(2)5-10-6/h4-5,7-8,12-13H,3H2,1-2H3
InChIKeyTXSMOWZAOIHMBV-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.62
Rot. Bonds4

About ethyl 2,3-dihydroxy-3-(1-methylimidazol-4-yl)propanoate

ethyl 2,3-dihydroxy-3-(1-methylimidazol-4-yl)propanoate (PubChem CID 171867145) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-(1-methylimidazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-(1-methylimidazol-4-yl)propanoate
PubChem CID171867145
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Nameethyl 2,3-dihydroxy-3-(1-methylimidazol-4-yl)propanoate
SMILESCCOC(=O)C(O)C(O)c1cn(C)cn1
InChIInChI=1S/C9H14N2O4/c1-3-15-9(14)8(13)7(12)6-4-11(2)5-10-6/h4-5,7-8,12-13H,3H2,1-2H3
InChIKeyTXSMOWZAOIHMBV-UHFFFAOYSA-N
XLogP-0.62
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid
CID 130598586
2-amino-1-(1-methylimidazol-4-yl)propan-1-ol
CID 130598579
1-(1-methylimidazol-4-yl)propane-1,2-diol
CID 130508965
ethyl 3-(5-chloro-2-pyridinyl)-2,3-dihydroxypropanoate
CID 171865586
ethyl 2,3-dihydroxy-3-(5-methoxy-2-pyridinyl)propanoate
CID 171865893
ethyl 6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxy-2-(1-methylimidazol-4-yl)hexanoate
CID 71202514
ethyl 2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propanoate
CID 171866849
ethyl 2-(1-methylimidazol-4-yl)acetate
CID 77134384
4-chloro-1-(1-methylimidazol-4-yl)butane-1,2-diol
CID 171894848
ethyl 3-(2-chloropyrimidin-5-yl)-2,3-dihydroxypropanoate
CID 118141576
ethyl 2-(methylamino)-3-(1-methylimidazol-4-yl)propanoate
CID 123403856
4-methoxy-2-methyl-1-(1-methylimidazol-4-yl)butan-1-ol
CID 107978695

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-(1-methylimidazol-4-yl)propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-(1-methylimidazol-4-yl)propanoate (CID 171867145) is ethyl 2,3-dihydroxy-3-(1-methylimidazol-4-yl)propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-(1-methylimidazol-4-yl)propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-(1-methylimidazol-4-yl)propanoate is CCOC(=O)C(O)C(O)c1cn(C)cn1.
What is the InChIKey of ethyl 2,3-dihydroxy-3-(1-methylimidazol-4-yl)propanoate?
The InChIKey is TXSMOWZAOIHMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-3-15-9(14)8(13)7(12)6-4-11(2)5-10-6/h4-5,7-8,12-13H,3H2,1-2H3.
What are the key properties of ethyl 2,3-dihydroxy-3-(1-methylimidazol-4-yl)propanoate?
ethyl 2,3-dihydroxy-3-(1-methylimidazol-4-yl)propanoate has a molecular weight of 214.22 g/mol, XLogP of -0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-3-(1-methylimidazol-4-yl)propanoate is sourced from PubChem (CID 171867145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).