methyl 3-methyl-2-[(1-methylimidazol-4-yl)methyl]butanoate

C11H18N2O2 — CID 70648384

IUPACmethyl 3-methyl-2-[(1-methylimidazol-4-yl)methyl]butanoate
SMILESCOC(=O)C(Cc1cn(C)cn1)C(C)C
InChIInChI=1S/C11H18N2O2/c1-8(2)10(11(14)15-4)5-9-6-13(3)7-12-9/h6-8,10H,5H2,1-4H3
InChIKeyNRPQVWPUCZEGPP-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.41
Rot. Bonds4

About methyl 3-methyl-2-[(1-methylimidazol-4-yl)methyl]butanoate

methyl 3-methyl-2-[(1-methylimidazol-4-yl)methyl]butanoate (PubChem CID 70648384) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is methyl 3-methyl-2-[(1-methylimidazol-4-yl)methyl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(1-methylimidazol-4-yl)methyl]butanoate
PubChem CID70648384
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Namemethyl 3-methyl-2-[(1-methylimidazol-4-yl)methyl]butanoate
SMILESCOC(=O)C(Cc1cn(C)cn1)C(C)C
InChIInChI=1S/C11H18N2O2/c1-8(2)10(11(14)15-4)5-9-6-13(3)7-12-9/h6-8,10H,5H2,1-4H3
InChIKeyNRPQVWPUCZEGPP-UHFFFAOYSA-N
XLogP1.41
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(1-methylimidazol-4-yl)methyl]butanoate?
The IUPAC name of methyl 3-methyl-2-[(1-methylimidazol-4-yl)methyl]butanoate (CID 70648384) is methyl 3-methyl-2-[(1-methylimidazol-4-yl)methyl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(1-methylimidazol-4-yl)methyl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(1-methylimidazol-4-yl)methyl]butanoate is COC(=O)C(Cc1cn(C)cn1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(1-methylimidazol-4-yl)methyl]butanoate?
The InChIKey is NRPQVWPUCZEGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-8(2)10(11(14)15-4)5-9-6-13(3)7-12-9/h6-8,10H,5H2,1-4H3.
What are the key properties of methyl 3-methyl-2-[(1-methylimidazol-4-yl)methyl]butanoate?
methyl 3-methyl-2-[(1-methylimidazol-4-yl)methyl]butanoate has a molecular weight of 210.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(1-methylimidazol-4-yl)methyl]butanoate is sourced from PubChem (CID 70648384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).