methyl 3-(1H-imidazol-5-yl)-2-methylpropanoate

C8H12N2O2 — CID 22891671

IUPACmethyl 3-(1H-imidazol-5-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1cnc[nH]1
InChIInChI=1S/C8H12N2O2/c1-6(8(11)12-2)3-7-4-9-5-10-7/h4-6H,3H2,1-2H3,(H,9,10)
InChIKeyJLUNOSNIYWCMJR-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.76
Rot. Bonds3

About methyl 3-(1H-imidazol-5-yl)-2-methylpropanoate

methyl 3-(1H-imidazol-5-yl)-2-methylpropanoate (PubChem CID 22891671) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is methyl 3-(1H-imidazol-5-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(1H-imidazol-5-yl)-2-methylpropanoate
PubChem CID22891671
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namemethyl 3-(1H-imidazol-5-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)Cc1cnc[nH]1
InChIInChI=1S/C8H12N2O2/c1-6(8(11)12-2)3-7-4-9-5-10-7/h4-6H,3H2,1-2H3,(H,9,10)
InChIKeyJLUNOSNIYWCMJR-UHFFFAOYSA-N
XLogP0.76
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-imidazol-5-yl)-2-methylpropanoate?
The IUPAC name of methyl 3-(1H-imidazol-5-yl)-2-methylpropanoate (CID 22891671) is methyl 3-(1H-imidazol-5-yl)-2-methylpropanoate.
What is the SMILES notation for methyl 3-(1H-imidazol-5-yl)-2-methylpropanoate?
The canonical SMILES for methyl 3-(1H-imidazol-5-yl)-2-methylpropanoate is COC(=O)C(C)Cc1cnc[nH]1.
What is the InChIKey of methyl 3-(1H-imidazol-5-yl)-2-methylpropanoate?
The InChIKey is JLUNOSNIYWCMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-6(8(11)12-2)3-7-4-9-5-10-7/h4-6H,3H2,1-2H3,(H,9,10).
What are the key properties of methyl 3-(1H-imidazol-5-yl)-2-methylpropanoate?
methyl 3-(1H-imidazol-5-yl)-2-methylpropanoate has a molecular weight of 168.20 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-imidazol-5-yl)-2-methylpropanoate is sourced from PubChem (CID 22891671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).