methyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride

C15H19ClN2O2 — CID 171343532

IUPACmethyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride
SMILESCOC(=O)n1cnc([C@@H](C)c2cccc(C)c2C)c1.Cl
InChIInChI=1S/C15H18N2O2.ClH/c1-10-6-5-7-13(11(10)2)12(3)14-8-17(9-16-14)15(18)19-4;/h5-9,12H,1-4H3;1H/t12-;/m0./s1
InChIKeyNBZHJGDTXDEDKO-YDALLXLXSA-N
MW294.78 g/mol
LogP3.69
Rot. Bonds2

About methyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride

methyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride (PubChem CID 171343532) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is methyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride
PubChem CID171343532
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Namemethyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride
SMILESCOC(=O)n1cnc([C@@H](C)c2cccc(C)c2C)c1.Cl
InChIInChI=1S/C15H18N2O2.ClH/c1-10-6-5-7-13(11(10)2)12(3)14-8-17(9-16-14)15(18)19-4;/h5-9,12H,1-4H3;1H/t12-;/m0./s1
InChIKeyNBZHJGDTXDEDKO-YDALLXLXSA-N
XLogP3.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride?
The IUPAC name of methyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride (CID 171343532) is methyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride is COC(=O)n1cnc([C@@H](C)c2cccc(C)c2C)c1.Cl.
What is the InChIKey of methyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride?
The InChIKey is NBZHJGDTXDEDKO-YDALLXLXSA-N. The full InChI is InChI=1S/C15H18N2O2.ClH/c1-10-6-5-7-13(11(10)2)12(3)14-8-17(9-16-14)15(18)19-4;/h5-9,12H,1-4H3;1H/t12-;/m0./s1.
What are the key properties of methyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride?
methyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride has a molecular weight of 294.78 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate;hydrochloride is sourced from PubChem (CID 171343532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).