ethyl 5-amino-2-(4-tert-butylimidazol-1-yl)-3-fluorobenzoate

C16H20FN3O2 — CID 135150931

IUPACethyl 5-amino-2-(4-tert-butylimidazol-1-yl)-3-fluorobenzoate
SMILESCCOC(=O)c1cc(N)cc(F)c1-n1cnc(C(C)(C)C)c1
InChIInChI=1S/C16H20FN3O2/c1-5-22-15(21)11-6-10(18)7-12(17)14(11)20-8-13(19-9-20)16(2,3)4/h6-9H,5,18H2,1-4H3
InChIKeyZMEWGYCCONBVLF-UHFFFAOYSA-N
MW305.35 g/mol
LogP3.07
Rot. Bonds3

About ethyl 5-amino-2-(4-tert-butylimidazol-1-yl)-3-fluorobenzoate

ethyl 5-amino-2-(4-tert-butylimidazol-1-yl)-3-fluorobenzoate (PubChem CID 135150931) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is ethyl 5-amino-2-(4-tert-butylimidazol-1-yl)-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(4-tert-butylimidazol-1-yl)-3-fluorobenzoate
PubChem CID135150931
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Nameethyl 5-amino-2-(4-tert-butylimidazol-1-yl)-3-fluorobenzoate
SMILESCCOC(=O)c1cc(N)cc(F)c1-n1cnc(C(C)(C)C)c1
InChIInChI=1S/C16H20FN3O2/c1-5-22-15(21)11-6-10(18)7-12(17)14(11)20-8-13(19-9-20)16(2,3)4/h6-9H,5,18H2,1-4H3
InChIKeyZMEWGYCCONBVLF-UHFFFAOYSA-N
XLogP3.07
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-fluoro-5-[[1-[2-fluoro-4-(2-fluoropropan-2-yl)phenyl]cyclopropanecarbonyl]amino]-2-[4-(2-methylpentan-2-yl)imidazol-1-yl]benzoate
CID 135175788
ethyl 5-amino-2-[6-(1,1-difluoropropyl)-3-pyridinyl]-3-fluorobenzoate
CID 167343175
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CID 162427005
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ethyl 3-amino-5-tert-butylbenzoate
CID 66733097
ethyl 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole-5-carboxylate
CID 130229665
ethyl 1-(4-bromo-3-fluorophenyl)imidazole-4-carboxylate
CID 114203737
ethyl 5-amino-2-(4-bromopyrazol-1-yl)-3-chlorobenzoate
CID 107197073
ethyl 1-(3-fluoro-4-methylphenyl)imidazole-4-carboxylate
CID 114203638
ethyl 5-amino-2-(3-methylpentan-3-ylamino)pyridine-3-carboxylate
CID 106331106
ethyl 1-(2,4,6-trimethylphenyl)imidazole-4-carboxylate
CID 114203645
ethyl 5-amino-3-fluoro-2-(1-methylindazol-6-yl)benzoate
CID 150448868

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(4-tert-butylimidazol-1-yl)-3-fluorobenzoate?
The IUPAC name of ethyl 5-amino-2-(4-tert-butylimidazol-1-yl)-3-fluorobenzoate (CID 135150931) is ethyl 5-amino-2-(4-tert-butylimidazol-1-yl)-3-fluorobenzoate.
What is the SMILES notation for ethyl 5-amino-2-(4-tert-butylimidazol-1-yl)-3-fluorobenzoate?
The canonical SMILES for ethyl 5-amino-2-(4-tert-butylimidazol-1-yl)-3-fluorobenzoate is CCOC(=O)c1cc(N)cc(F)c1-n1cnc(C(C)(C)C)c1.
What is the InChIKey of ethyl 5-amino-2-(4-tert-butylimidazol-1-yl)-3-fluorobenzoate?
The InChIKey is ZMEWGYCCONBVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-5-22-15(21)11-6-10(18)7-12(17)14(11)20-8-13(19-9-20)16(2,3)4/h6-9H,5,18H2,1-4H3.
What are the key properties of ethyl 5-amino-2-(4-tert-butylimidazol-1-yl)-3-fluorobenzoate?
ethyl 5-amino-2-(4-tert-butylimidazol-1-yl)-3-fluorobenzoate has a molecular weight of 305.35 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(4-tert-butylimidazol-1-yl)-3-fluorobenzoate is sourced from PubChem (CID 135150931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).