ethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate

C13H18N2O7 — CID 171898287

IUPACethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1cnc(OC)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H18N2O7/c1-4-22-10(17)5-9(16)12(18)8-6-14-13(21-3)11(7(8)2)15(19)20/h6,9,12,16,18H,4-5H2,1-3H3
InChIKeyVOIUIXCEFNNZTP-UHFFFAOYSA-N
MW314.29 g/mol
LogP0.65
Rot. Bonds7

About ethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate

ethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate (PubChem CID 171898287) has the molecular formula C13H18N2O7 and a molecular weight of 314.29 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate
PubChem CID171898287
Molecular FormulaC13H18N2O7
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Nameethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1cnc(OC)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H18N2O7/c1-4-22-10(17)5-9(16)12(18)8-6-14-13(21-3)11(7(8)2)15(19)20/h6,9,12,16,18H,4-5H2,1-3H3
InChIKeyVOIUIXCEFNNZTP-UHFFFAOYSA-N
XLogP0.65
TPSA132.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butane-1,2-diol
CID 171892914
2-methoxy-4,5-dimethyl-3-nitropyridine
CID 118881791
ethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butanoate
CID 171897193
ethyl 4-chloro-6-methoxy-5-nitropyridine-3-carboxylate
CID 59225794
ethyl 4-(difluoromethyl)-6-methoxy-5-nitropyridine-3-carboxylate
CID 133099296
2-methoxy-4-methyl-3-nitro-5-propylpyridine
CID 146699888
3-amino-1-(6-chloro-4-methyl-5-nitro-3-pyridinyl)propane-1,2-diol
CID 170828651
ethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171898019
N-[3-(6-amino-4-methyl-5-nitro-3-pyridinyl)-2,3-dihydroxypropyl]acetamide
CID 170830782
methyl 4-(2-amino-5-nitro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896095
ethyl 4-(3-chloro-4-pyridinyl)-3,4-dihydroxybutanoate
CID 171896863
ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate (CID 171898287) is ethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate is CCOC(=O)CC(O)C(O)c1cnc(OC)c([N+](=O)[O-])c1C.
What is the InChIKey of ethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate?
The InChIKey is VOIUIXCEFNNZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O7/c1-4-22-10(17)5-9(16)12(18)8-6-14-13(21-3)11(7(8)2)15(19)20/h6,9,12,16,18H,4-5H2,1-3H3.
What are the key properties of ethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate?
ethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate has a molecular weight of 314.29 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-(6-methoxy-4-methyl-5-nitro-3-pyridinyl)butanoate is sourced from PubChem (CID 171898287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).