ethyl 5-fluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-benzimidazole-4-carboxylate

C17H22FN3O4 — CID 58101783

IUPACethyl 5-fluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1c(F)ccc2[nH]c(CN(C)C(=O)OC(C)(C)C)nc12
InChIInChI=1S/C17H22FN3O4/c1-6-24-15(22)13-10(18)7-8-11-14(13)20-12(19-11)9-21(5)16(23)25-17(2,3)4/h7-8H,6,9H2,1-5H3,(H,19,20)
InChIKeyUJDJOWIMUGPSDT-UHFFFAOYSA-N
MW351.38 g/mol
LogP3.25
Rot. Bonds4

About ethyl 5-fluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-benzimidazole-4-carboxylate

ethyl 5-fluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-benzimidazole-4-carboxylate (PubChem CID 58101783) has the molecular formula C17H22FN3O4 and a molecular weight of 351.38 g/mol. Its IUPAC name is ethyl 5-fluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-fluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-benzimidazole-4-carboxylate
PubChem CID58101783
Molecular FormulaC17H22FN3O4
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Nameethyl 5-fluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-benzimidazole-4-carboxylate
SMILESCCOC(=O)c1c(F)ccc2[nH]c(CN(C)C(=O)OC(C)(C)C)nc12
InChIInChI=1S/C17H22FN3O4/c1-6-24-15(22)13-10(18)7-8-11-14(13)20-12(19-11)9-21(5)16(23)25-17(2,3)4/h7-8H,6,9H2,1-5H3,(H,19,20)
InChIKeyUJDJOWIMUGPSDT-UHFFFAOYSA-N
XLogP3.25
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of ethyl 5-fluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-benzimidazole-4-carboxylate (CID 58101783) is ethyl 5-fluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-fluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for ethyl 5-fluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-benzimidazole-4-carboxylate is CCOC(=O)c1c(F)ccc2[nH]c(CN(C)C(=O)OC(C)(C)C)nc12.
What is the InChIKey of ethyl 5-fluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is UJDJOWIMUGPSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O4/c1-6-24-15(22)13-10(18)7-8-11-14(13)20-12(19-11)9-21(5)16(23)25-17(2,3)4/h7-8H,6,9H2,1-5H3,(H,19,20).
What are the key properties of ethyl 5-fluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-benzimidazole-4-carboxylate?
ethyl 5-fluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 351.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 58101783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).