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

C12H20N2O2 — CID 58530941

IUPACmethyl 3,3-dimethyl-2-[(1-methylimidazol-4-yl)methyl]butanoate
SMILESCOC(=O)C(Cc1cn(C)cn1)C(C)(C)C
InChIInChI=1S/C12H20N2O2/c1-12(2,3)10(11(15)16-5)6-9-7-14(4)8-13-9/h7-8,10H,6H2,1-5H3
InChIKeyHKNYAISISZWJEB-UHFFFAOYSA-N
MW224.30 g/mol
LogP1.80
Rot. Bonds3

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

methyl 3,3-dimethyl-2-[(1-methylimidazol-4-yl)methyl]butanoate (PubChem CID 58530941) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 3,3-dimethyl-2-[(1-methylimidazol-4-yl)methyl]butanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethyl-2-[(1-methylimidazol-4-yl)methyl]butanoate
PubChem CID58530941
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Namemethyl 3,3-dimethyl-2-[(1-methylimidazol-4-yl)methyl]butanoate
SMILESCOC(=O)C(Cc1cn(C)cn1)C(C)(C)C
InChIInChI=1S/C12H20N2O2/c1-12(2,3)10(11(15)16-5)6-9-7-14(4)8-13-9/h7-8,10H,6H2,1-5H3
InChIKeyHKNYAISISZWJEB-UHFFFAOYSA-N
XLogP1.80
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethyl-2-[(1-methylimidazol-4-yl)methyl]butanoate?
The IUPAC name of methyl 3,3-dimethyl-2-[(1-methylimidazol-4-yl)methyl]butanoate (CID 58530941) is methyl 3,3-dimethyl-2-[(1-methylimidazol-4-yl)methyl]butanoate.
What is the SMILES notation for methyl 3,3-dimethyl-2-[(1-methylimidazol-4-yl)methyl]butanoate?
The canonical SMILES for methyl 3,3-dimethyl-2-[(1-methylimidazol-4-yl)methyl]butanoate is COC(=O)C(Cc1cn(C)cn1)C(C)(C)C.
What is the InChIKey of methyl 3,3-dimethyl-2-[(1-methylimidazol-4-yl)methyl]butanoate?
The InChIKey is HKNYAISISZWJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-12(2,3)10(11(15)16-5)6-9-7-14(4)8-13-9/h7-8,10H,6H2,1-5H3.
What are the key properties of methyl 3,3-dimethyl-2-[(1-methylimidazol-4-yl)methyl]butanoate?
methyl 3,3-dimethyl-2-[(1-methylimidazol-4-yl)methyl]butanoate has a molecular weight of 224.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethyl-2-[(1-methylimidazol-4-yl)methyl]butanoate is sourced from PubChem (CID 58530941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).