tert-butyl 2-(5-formyl-1-methylimidazol-2-yl)acetate

C11H16N2O3 — CID 161319013

IUPACtert-butyl 2-(5-formyl-1-methylimidazol-2-yl)acetate
SMILESCn1c(C=O)cnc1CC(=O)OC(C)(C)C
InChIInChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)5-9-12-6-8(7-14)13(9)4/h6-7H,5H2,1-4H3
InChIKeyVJWUJXFZJRVLDI-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.12
Rot. Bonds3

About tert-butyl 2-(5-formyl-1-methylimidazol-2-yl)acetate

tert-butyl 2-(5-formyl-1-methylimidazol-2-yl)acetate (PubChem CID 161319013) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is tert-butyl 2-(5-formyl-1-methylimidazol-2-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-formyl-1-methylimidazol-2-yl)acetate
PubChem CID161319013
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nametert-butyl 2-(5-formyl-1-methylimidazol-2-yl)acetate
SMILESCn1c(C=O)cnc1CC(=O)OC(C)(C)C
InChIInChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)5-9-12-6-8(7-14)13(9)4/h6-7H,5H2,1-4H3
InChIKeyVJWUJXFZJRVLDI-UHFFFAOYSA-N
XLogP1.12
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 2-(5-formyl-1-methylimidazol-2-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(5-hydroxypyrimidin-2-yl)acetate
CID 133062944
tert-butyl 2-(5-formylpyridazin-3-yl)acetate
CID 163497865
tert-butyl 2-(1-methylpyrazol-4-yl)acetate
CID 71758654
tert-butyl 2-(5-fluoropyrimidin-2-yl)acetate
CID 121231620
tert-butyl (E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoate
CID 167854136
tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate
CID 133061246
tert-butyl 2-cyclopropyl-5-formylimidazole-1-carboxylate
CID 139558422
tert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate
CID 137443337
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate
CID 159057903
tert-butyl 2-(3-bromo-4-formylphenyl)acetate
CID 159968952
(Z)-3-[2-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]imidazol-4-yl]prop-2-enoic acid
CID 67849122

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-formyl-1-methylimidazol-2-yl)acetate?
The IUPAC name of tert-butyl 2-(5-formyl-1-methylimidazol-2-yl)acetate (CID 161319013) is tert-butyl 2-(5-formyl-1-methylimidazol-2-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-formyl-1-methylimidazol-2-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-formyl-1-methylimidazol-2-yl)acetate is Cn1c(C=O)cnc1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(5-formyl-1-methylimidazol-2-yl)acetate?
The InChIKey is VJWUJXFZJRVLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)5-9-12-6-8(7-14)13(9)4/h6-7H,5H2,1-4H3.
What are the key properties of tert-butyl 2-(5-formyl-1-methylimidazol-2-yl)acetate?
tert-butyl 2-(5-formyl-1-methylimidazol-2-yl)acetate has a molecular weight of 224.26 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-formyl-1-methylimidazol-2-yl)acetate is sourced from PubChem (CID 161319013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).