methyl 3-imidazol-1-yl-2-methylpropanoate

C8H12N2O2 — CID 43398324

IUPACmethyl 3-imidazol-1-yl-2-methylpropanoate
SMILESCOC(=O)C(C)Cn1ccnc1
InChIInChI=1S/C8H12N2O2/c1-7(8(11)12-2)5-10-4-3-9-6-10/h3-4,6-7H,5H2,1-2H3
InChIKeyFIZWIUPCPGPMPN-UHFFFAOYSA-N
MW168.20 g/mol
LogP0.69
Rot. Bonds3

About methyl 3-imidazol-1-yl-2-methylpropanoate

methyl 3-imidazol-1-yl-2-methylpropanoate (PubChem CID 43398324) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is methyl 3-imidazol-1-yl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-imidazol-1-yl-2-methylpropanoate
PubChem CID43398324
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namemethyl 3-imidazol-1-yl-2-methylpropanoate
SMILESCOC(=O)C(C)Cn1ccnc1
InChIInChI=1S/C8H12N2O2/c1-7(8(11)12-2)5-10-4-3-9-6-10/h3-4,6-7H,5H2,1-2H3
InChIKeyFIZWIUPCPGPMPN-UHFFFAOYSA-N
XLogP0.69
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-imidazol-1-yl-2-methylpropanoate?
The IUPAC name of methyl 3-imidazol-1-yl-2-methylpropanoate (CID 43398324) is methyl 3-imidazol-1-yl-2-methylpropanoate.
What is the SMILES notation for methyl 3-imidazol-1-yl-2-methylpropanoate?
The canonical SMILES for methyl 3-imidazol-1-yl-2-methylpropanoate is COC(=O)C(C)Cn1ccnc1.
What is the InChIKey of methyl 3-imidazol-1-yl-2-methylpropanoate?
The InChIKey is FIZWIUPCPGPMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-7(8(11)12-2)5-10-4-3-9-6-10/h3-4,6-7H,5H2,1-2H3.
What are the key properties of methyl 3-imidazol-1-yl-2-methylpropanoate?
methyl 3-imidazol-1-yl-2-methylpropanoate has a molecular weight of 168.20 g/mol, XLogP of 0.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-imidazol-1-yl-2-methylpropanoate is sourced from PubChem (CID 43398324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).