tert-butyl 3-(1H-imidazol-2-yl)-3-oxopropanoate

C10H14N2O3 — CID 22925093

IUPACtert-butyl 3-(1H-imidazol-2-yl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1ncc[nH]1
InChIInChI=1S/C10H14N2O3/c1-10(2,3)15-8(14)6-7(13)9-11-4-5-12-9/h4-5H,6H2,1-3H3,(H,11,12)
InChIKeyQYINNSQKGIJWJG-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.32
Rot. Bonds3

About tert-butyl 3-(1H-imidazol-2-yl)-3-oxopropanoate

tert-butyl 3-(1H-imidazol-2-yl)-3-oxopropanoate (PubChem CID 22925093) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is tert-butyl 3-(1H-imidazol-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(1H-imidazol-2-yl)-3-oxopropanoate
PubChem CID22925093
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Nametert-butyl 3-(1H-imidazol-2-yl)-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1ncc[nH]1
InChIInChI=1S/C10H14N2O3/c1-10(2,3)15-8(14)6-7(13)9-11-4-5-12-9/h4-5H,6H2,1-3H3,(H,11,12)
InChIKeyQYINNSQKGIJWJG-UHFFFAOYSA-N
XLogP1.32
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1H-imidazol-2-yl)-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(1H-imidazol-2-yl)-3-oxopropanoate (CID 22925093) is tert-butyl 3-(1H-imidazol-2-yl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(1H-imidazol-2-yl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(1H-imidazol-2-yl)-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)c1ncc[nH]1.
What is the InChIKey of tert-butyl 3-(1H-imidazol-2-yl)-3-oxopropanoate?
The InChIKey is QYINNSQKGIJWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-10(2,3)15-8(14)6-7(13)9-11-4-5-12-9/h4-5H,6H2,1-3H3,(H,11,12).
What are the key properties of tert-butyl 3-(1H-imidazol-2-yl)-3-oxopropanoate?
tert-butyl 3-(1H-imidazol-2-yl)-3-oxopropanoate has a molecular weight of 210.23 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1H-imidazol-2-yl)-3-oxopropanoate is sourced from PubChem (CID 22925093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).