tert-butyl 2-(3-methyl-2-oxoimidazol-1-yl)acetate

C10H16N2O3 — CID 68705869

IUPACtert-butyl 2-(3-methyl-2-oxoimidazol-1-yl)acetate
SMILESCn1ccn(CC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C10H16N2O3/c1-10(2,3)15-8(13)7-12-6-5-11(4)9(12)14/h5-6H,7H2,1-4H3
InChIKeyTUFHIYAFDYXRMQ-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.53
Rot. Bonds2

About tert-butyl 2-(3-methyl-2-oxoimidazol-1-yl)acetate

tert-butyl 2-(3-methyl-2-oxoimidazol-1-yl)acetate (PubChem CID 68705869) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is tert-butyl 2-(3-methyl-2-oxoimidazol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-methyl-2-oxoimidazol-1-yl)acetate
PubChem CID68705869
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nametert-butyl 2-(3-methyl-2-oxoimidazol-1-yl)acetate
SMILESCn1ccn(CC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C10H16N2O3/c1-10(2,3)15-8(13)7-12-6-5-11(4)9(12)14/h5-6H,7H2,1-4H3
InChIKeyTUFHIYAFDYXRMQ-UHFFFAOYSA-N
XLogP0.53
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methyl-2-oxoimidazol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(3-methyl-2-oxoimidazol-1-yl)acetate (CID 68705869) is tert-butyl 2-(3-methyl-2-oxoimidazol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-methyl-2-oxoimidazol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-methyl-2-oxoimidazol-1-yl)acetate is Cn1ccn(CC(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 2-(3-methyl-2-oxoimidazol-1-yl)acetate?
The InChIKey is TUFHIYAFDYXRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-10(2,3)15-8(13)7-12-6-5-11(4)9(12)14/h5-6H,7H2,1-4H3.
What are the key properties of tert-butyl 2-(3-methyl-2-oxoimidazol-1-yl)acetate?
tert-butyl 2-(3-methyl-2-oxoimidazol-1-yl)acetate has a molecular weight of 212.25 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-methyl-2-oxoimidazol-1-yl)acetate is sourced from PubChem (CID 68705869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).