tert-butyl 2-imidazol-1-ylacetate

C9H14N2O2 — CID 10103810

IUPACtert-butyl 2-imidazol-1-ylacetate
SMILESCC(C)(C)OC(=O)Cn1ccnc1
InChIInChI=1S/C9H14N2O2/c1-9(2,3)13-8(12)6-11-5-4-10-7-11/h4-5,7H,6H2,1-3H3
InChIKeyNJTQVAPCYWXKDR-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.22
Rot. Bonds2

About tert-butyl 2-imidazol-1-ylacetate

tert-butyl 2-imidazol-1-ylacetate (PubChem CID 10103810) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is tert-butyl 2-imidazol-1-ylacetate.

Molecular Properties

Compound Nametert-butyl 2-imidazol-1-ylacetate
PubChem CID10103810
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nametert-butyl 2-imidazol-1-ylacetate
SMILESCC(C)(C)OC(=O)Cn1ccnc1
InChIInChI=1S/C9H14N2O2/c1-9(2,3)13-8(12)6-11-5-4-10-7-11/h4-5,7H,6H2,1-3H3
InChIKeyNJTQVAPCYWXKDR-UHFFFAOYSA-N
XLogP1.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-imidazol-1-ylacetate?
The IUPAC name of tert-butyl 2-imidazol-1-ylacetate (CID 10103810) is tert-butyl 2-imidazol-1-ylacetate.
What is the SMILES notation for tert-butyl 2-imidazol-1-ylacetate?
The canonical SMILES for tert-butyl 2-imidazol-1-ylacetate is CC(C)(C)OC(=O)Cn1ccnc1.
What is the InChIKey of tert-butyl 2-imidazol-1-ylacetate?
The InChIKey is NJTQVAPCYWXKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-9(2,3)13-8(12)6-11-5-4-10-7-11/h4-5,7H,6H2,1-3H3.
What are the key properties of tert-butyl 2-imidazol-1-ylacetate?
tert-butyl 2-imidazol-1-ylacetate has a molecular weight of 182.22 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-imidazol-1-ylacetate is sourced from PubChem (CID 10103810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).