methyl 5-amino-1-[2-(2,2-difluoroethoxy)ethyl]imidazole-4-carboxylate

C9H13F2N3O3 — CID 114128436

IUPACmethyl 5-amino-1-[2-(2,2-difluoroethoxy)ethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(CCOCC(F)F)c1N
InChIInChI=1S/C9H13F2N3O3/c1-16-9(15)7-8(12)14(5-13-7)2-3-17-4-6(10)11/h5-6H,2-4,12H2,1H3
InChIKeyINDCMEIIIVTZCJ-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.53
Rot. Bonds6

About methyl 5-amino-1-[2-(2,2-difluoroethoxy)ethyl]imidazole-4-carboxylate

methyl 5-amino-1-[2-(2,2-difluoroethoxy)ethyl]imidazole-4-carboxylate (PubChem CID 114128436) has the molecular formula C9H13F2N3O3 and a molecular weight of 249.22 g/mol. Its IUPAC name is methyl 5-amino-1-[2-(2,2-difluoroethoxy)ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[2-(2,2-difluoroethoxy)ethyl]imidazole-4-carboxylate
PubChem CID114128436
Molecular FormulaC9H13F2N3O3
Molecular Weight249.22 g/mol
Exact Mass249.09
IUPAC Namemethyl 5-amino-1-[2-(2,2-difluoroethoxy)ethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(CCOCC(F)F)c1N
InChIInChI=1S/C9H13F2N3O3/c1-16-9(15)7-8(12)14(5-13-7)2-3-17-4-6(10)11/h5-6H,2-4,12H2,1H3
InChIKeyINDCMEIIIVTZCJ-UHFFFAOYSA-N
XLogP0.53
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate
CID 103546247
methyl 5-amino-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate
CID 103544587
methyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate
CID 103545613
methyl 5-amino-1-[2-(3-methylphenoxy)ethyl]imidazole-4-carboxylate
CID 103544901
methyl 5-amino-1-[2-(1,3-thiazol-2-yl)ethyl]imidazole-4-carboxylate
CID 103545450
methyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate
CID 103546039
methyl 5-amino-1-[2-(2-methylphenyl)ethyl]imidazole-4-carboxylate
CID 103545766
methyl 5-amino-1-[2-(3-fluorophenyl)ethyl]imidazole-4-carboxylate
CID 103544802
methyl 5-amino-1-(2-ethoxy-2-oxoethyl)imidazole-4-carboxylate
CID 103544849
methyl 5-amino-1-(2-methyl-3-methylsulfanylpropyl)imidazole-4-carboxylate
CID 103545538
methyl 5-amino-1-[(2-methylcyclopropyl)methyl]imidazole-4-carboxylate
CID 103546094
methyl 5-amino-1-(2-phenylpropyl)imidazole-4-carboxylate
CID 103546066

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[2-(2,2-difluoroethoxy)ethyl]imidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[2-(2,2-difluoroethoxy)ethyl]imidazole-4-carboxylate (CID 114128436) is methyl 5-amino-1-[2-(2,2-difluoroethoxy)ethyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[2-(2,2-difluoroethoxy)ethyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[2-(2,2-difluoroethoxy)ethyl]imidazole-4-carboxylate is COC(=O)c1ncn(CCOCC(F)F)c1N.
What is the InChIKey of methyl 5-amino-1-[2-(2,2-difluoroethoxy)ethyl]imidazole-4-carboxylate?
The InChIKey is INDCMEIIIVTZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O3/c1-16-9(15)7-8(12)14(5-13-7)2-3-17-4-6(10)11/h5-6H,2-4,12H2,1H3.
What are the key properties of methyl 5-amino-1-[2-(2,2-difluoroethoxy)ethyl]imidazole-4-carboxylate?
methyl 5-amino-1-[2-(2,2-difluoroethoxy)ethyl]imidazole-4-carboxylate has a molecular weight of 249.22 g/mol, XLogP of 0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[2-(2,2-difluoroethoxy)ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 114128436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).