ethyl 2-[[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]oxy]butanoate

C12H17N3O4 — CID 137154260

IUPACethyl 2-[[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]oxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(C(N)=NO)nc1
InChIInChI=1S/C12H17N3O4/c1-3-10(12(16)18-4-2)19-8-5-6-9(14-7-8)11(13)15-17/h5-7,10,17H,3-4H2,1-2H3,(H2,13,15)
InChIKeyNNUHNOZLOIDZIF-UHFFFAOYSA-N
MW267.29 g/mol
LogP0.90
Rot. Bonds6

About ethyl 2-[[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]oxy]butanoate

ethyl 2-[[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]oxy]butanoate (PubChem CID 137154260) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is ethyl 2-[[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]oxy]butanoate.

Molecular Properties

Compound Nameethyl 2-[[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]oxy]butanoate
PubChem CID137154260
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Nameethyl 2-[[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]oxy]butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(C(N)=NO)nc1
InChIInChI=1S/C12H17N3O4/c1-3-10(12(16)18-4-2)19-8-5-6-9(14-7-8)11(13)15-17/h5-7,10,17H,3-4H2,1-2H3,(H2,13,15)
InChIKeyNNUHNOZLOIDZIF-UHFFFAOYSA-N
XLogP0.90
TPSA107.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]butanoate
CID 79800006
N'-hydroxy-5-methoxypyridine-2-carboximidamide
CID 135743705
ethyl 2-(4-methylphenoxy)butanoate
CID 64662052
5-(1-ethoxy-1-oxopropan-2-yl)oxypyridine-2-carboxylic acid
CID 79794956
ethyl 2-[[6-[(cyclopropylamino)methyl]-3-pyridinyl]oxy]butanoate
CID 79781152
N'-hydroxy-5-[2-(2-methoxyethoxy)ethoxy]pyridine-2-carboximidamide
CID 136867042
ethyl 2-(4-propylphenoxy)butanoate
CID 64662863
5-(3,5-dimethoxyphenoxy)-N'-hydroxypyridine-2-carboximidamide
CID 136990840
N'-hydroxy-5-[(2-methyl-3-pyridinyl)oxy]pyridine-2-carboximidamide
CID 136967358
2-(1-ethoxyethenyl)-5-propan-2-yloxypyridine
CID 169004083
N'-hydroxy-5-pyridin-3-yloxypyridine-2-carboximidamide
CID 136990827
N'-hydroxy-5-(2-phenoxyethoxy)pyridine-2-carboximidamide
CID 136990781

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]oxy]butanoate?
The IUPAC name of ethyl 2-[[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]oxy]butanoate (CID 137154260) is ethyl 2-[[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]oxy]butanoate.
What is the SMILES notation for ethyl 2-[[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]oxy]butanoate?
The canonical SMILES for ethyl 2-[[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]oxy]butanoate is CCOC(=O)C(CC)Oc1ccc(C(N)=NO)nc1.
What is the InChIKey of ethyl 2-[[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]oxy]butanoate?
The InChIKey is NNUHNOZLOIDZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-3-10(12(16)18-4-2)19-8-5-6-9(14-7-8)11(13)15-17/h5-7,10,17H,3-4H2,1-2H3,(H2,13,15).
What are the key properties of ethyl 2-[[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]oxy]butanoate?
ethyl 2-[[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]oxy]butanoate has a molecular weight of 267.29 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-(N'-hydroxycarbamimidoyl)-3-pyridinyl]oxy]butanoate is sourced from PubChem (CID 137154260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).