methyl 2-methyl-3-(2-methylimidazol-1-yl)propanoate

C9H14N2O2 — CID 43538171

IUPACmethyl 2-methyl-3-(2-methylimidazol-1-yl)propanoate
SMILESCOC(=O)C(C)Cn1ccnc1C
InChIInChI=1S/C9H14N2O2/c1-7(9(12)13-3)6-11-5-4-10-8(11)2/h4-5,7H,6H2,1-3H3
InChIKeyLLHFGOMQIFRVFY-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.00
Rot. Bonds3

About methyl 2-methyl-3-(2-methylimidazol-1-yl)propanoate

methyl 2-methyl-3-(2-methylimidazol-1-yl)propanoate (PubChem CID 43538171) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 2-methyl-3-(2-methylimidazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(2-methylimidazol-1-yl)propanoate
PubChem CID43538171
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Namemethyl 2-methyl-3-(2-methylimidazol-1-yl)propanoate
SMILESCOC(=O)C(C)Cn1ccnc1C
InChIInChI=1S/C9H14N2O2/c1-7(9(12)13-3)6-11-5-4-10-8(11)2/h4-5,7H,6H2,1-3H3
InChIKeyLLHFGOMQIFRVFY-UHFFFAOYSA-N
XLogP1.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(2-methylimidazol-1-yl)propanoate?
The IUPAC name of methyl 2-methyl-3-(2-methylimidazol-1-yl)propanoate (CID 43538171) is methyl 2-methyl-3-(2-methylimidazol-1-yl)propanoate.
What is the SMILES notation for methyl 2-methyl-3-(2-methylimidazol-1-yl)propanoate?
The canonical SMILES for methyl 2-methyl-3-(2-methylimidazol-1-yl)propanoate is COC(=O)C(C)Cn1ccnc1C.
What is the InChIKey of methyl 2-methyl-3-(2-methylimidazol-1-yl)propanoate?
The InChIKey is LLHFGOMQIFRVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7(9(12)13-3)6-11-5-4-10-8(11)2/h4-5,7H,6H2,1-3H3.
What are the key properties of methyl 2-methyl-3-(2-methylimidazol-1-yl)propanoate?
methyl 2-methyl-3-(2-methylimidazol-1-yl)propanoate has a molecular weight of 182.22 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(2-methylimidazol-1-yl)propanoate is sourced from PubChem (CID 43538171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).