methyl 5-amino-1-[2-(3-fluorophenyl)ethyl]imidazole-4-carboxylate

C13H14FN3O2 — CID 103544802

IUPACmethyl 5-amino-1-[2-(3-fluorophenyl)ethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(CCc2cccc(F)c2)c1N
InChIInChI=1S/C13H14FN3O2/c1-19-13(18)11-12(15)17(8-16-11)6-5-9-3-2-4-10(14)7-9/h2-4,7-8H,5-6,15H2,1H3
InChIKeyCEUPUBPQKXCPOH-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.63
Rot. Bonds4

About methyl 5-amino-1-[2-(3-fluorophenyl)ethyl]imidazole-4-carboxylate

methyl 5-amino-1-[2-(3-fluorophenyl)ethyl]imidazole-4-carboxylate (PubChem CID 103544802) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is methyl 5-amino-1-[2-(3-fluorophenyl)ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-1-[2-(3-fluorophenyl)ethyl]imidazole-4-carboxylate
PubChem CID103544802
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Namemethyl 5-amino-1-[2-(3-fluorophenyl)ethyl]imidazole-4-carboxylate
SMILESCOC(=O)c1ncn(CCc2cccc(F)c2)c1N
InChIInChI=1S/C13H14FN3O2/c1-19-13(18)11-12(15)17(8-16-11)6-5-9-3-2-4-10(14)7-9/h2-4,7-8H,5-6,15H2,1H3
InChIKeyCEUPUBPQKXCPOH-UHFFFAOYSA-N
XLogP1.63
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-amino-1-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxylate
CID 103544587
methyl 5-amino-1-[2-(2-methylphenyl)ethyl]imidazole-4-carboxylate
CID 103545766
methyl 5-amino-1-[2-(3-methylphenoxy)ethyl]imidazole-4-carboxylate
CID 103544901
methyl 3-[2-(3-fluorophenyl)ethoxy]-1-methylpyrrole-2-carboxylate
CID 167907825
methyl 5-amino-1-pent-3-ynylimidazole-4-carboxylate
CID 103546247
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
1-[2-(3-fluorophenyl)ethyl]-4-methylimidazol-2-amine
CID 106562547
methyl 5-amino-1-(2-phenylpropyl)imidazole-4-carboxylate
CID 103546066
methyl 5-amino-1-(2-ethoxy-2-oxoethyl)imidazole-4-carboxylate
CID 103544849
methyl 5-amino-1-(2,3-dimethylbutyl)imidazole-4-carboxylate
CID 103545613
1-[2-(3-fluorophenyl)ethyl]-N-(3-methoxypropyl)imidazol-2-amine
CID 106562539

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-1-[2-(3-fluorophenyl)ethyl]imidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-1-[2-(3-fluorophenyl)ethyl]imidazole-4-carboxylate (CID 103544802) is methyl 5-amino-1-[2-(3-fluorophenyl)ethyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-1-[2-(3-fluorophenyl)ethyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-1-[2-(3-fluorophenyl)ethyl]imidazole-4-carboxylate is COC(=O)c1ncn(CCc2cccc(F)c2)c1N.
What is the InChIKey of methyl 5-amino-1-[2-(3-fluorophenyl)ethyl]imidazole-4-carboxylate?
The InChIKey is CEUPUBPQKXCPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-19-13(18)11-12(15)17(8-16-11)6-5-9-3-2-4-10(14)7-9/h2-4,7-8H,5-6,15H2,1H3.
What are the key properties of methyl 5-amino-1-[2-(3-fluorophenyl)ethyl]imidazole-4-carboxylate?
methyl 5-amino-1-[2-(3-fluorophenyl)ethyl]imidazole-4-carboxylate has a molecular weight of 263.27 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-1-[2-(3-fluorophenyl)ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 103544802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).