ethyl 2-[[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methoxycarbonyloxy]acetate;hydrochloride

C19H25ClN2O5 — CID 171343572

IUPACethyl 2-[[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methoxycarbonyloxy]acetate;hydrochloride
SMILESCCOC(=O)COC(=O)OCn1cnc([C@@H](C)c2cccc(C)c2C)c1.Cl
InChIInChI=1S/C19H24N2O5.ClH/c1-5-24-18(22)10-25-19(23)26-12-21-9-17(20-11-21)15(4)16-8-6-7-13(2)14(16)3;/h6-9,11,15H,5,10,12H2,1-4H3;1H/t15-;/m0./s1
InChIKeyZTRURQPLPDHLQH-RSAXXLAASA-N
MW396.87 g/mol
LogP3.75
Rot. Bonds7

About ethyl 2-[[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methoxycarbonyloxy]acetate;hydrochloride

ethyl 2-[[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methoxycarbonyloxy]acetate;hydrochloride (PubChem CID 171343572) has the molecular formula C19H25ClN2O5 and a molecular weight of 396.87 g/mol. Its IUPAC name is ethyl 2-[[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methoxycarbonyloxy]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methoxycarbonyloxy]acetate;hydrochloride
PubChem CID171343572
Molecular FormulaC19H25ClN2O5
Molecular Weight396.87 g/mol
Exact Mass396.15
IUPAC Nameethyl 2-[[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methoxycarbonyloxy]acetate;hydrochloride
SMILESCCOC(=O)COC(=O)OCn1cnc([C@@H](C)c2cccc(C)c2C)c1.Cl
InChIInChI=1S/C19H24N2O5.ClH/c1-5-24-18(22)10-25-19(23)26-12-21-9-17(20-11-21)15(4)16-8-6-7-13(2)14(16)3;/h6-9,11,15H,5,10,12H2,1-4H3;1H/t15-;/m0./s1
InChIKeyZTRURQPLPDHLQH-RSAXXLAASA-N
XLogP3.75
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methoxycarbonyloxy]acetate;hydrochloride?
The IUPAC name of ethyl 2-[[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methoxycarbonyloxy]acetate;hydrochloride (CID 171343572) is ethyl 2-[[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methoxycarbonyloxy]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methoxycarbonyloxy]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methoxycarbonyloxy]acetate;hydrochloride is CCOC(=O)COC(=O)OCn1cnc([C@@H](C)c2cccc(C)c2C)c1.Cl.
What is the InChIKey of ethyl 2-[[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methoxycarbonyloxy]acetate;hydrochloride?
The InChIKey is ZTRURQPLPDHLQH-RSAXXLAASA-N. The full InChI is InChI=1S/C19H24N2O5.ClH/c1-5-24-18(22)10-25-19(23)26-12-21-9-17(20-11-21)15(4)16-8-6-7-13(2)14(16)3;/h6-9,11,15H,5,10,12H2,1-4H3;1H/t15-;/m0./s1.
What are the key properties of ethyl 2-[[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methoxycarbonyloxy]acetate;hydrochloride?
ethyl 2-[[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methoxycarbonyloxy]acetate;hydrochloride has a molecular weight of 396.87 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methoxycarbonyloxy]acetate;hydrochloride is sourced from PubChem (CID 171343572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).