ethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]butanoate

C12H16N2O4 — CID 78785631

IUPACethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C12H16N2O4/c1-2-18-11(15)4-3-7-13-12(16)10-5-8-14(17)9-6-10/h5-6,8-9H,2-4,7H2,1H3,(H,13,16)
InChIKeyOQUMIFUMPGXSLA-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.39
Rot. Bonds6

About ethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]butanoate

ethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]butanoate (PubChem CID 78785631) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]butanoate
PubChem CID78785631
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nameethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C12H16N2O4/c1-2-18-11(15)4-3-7-13-12(16)10-5-8-14(17)9-6-10/h5-6,8-9H,2-4,7H2,1H3,(H,13,16)
InChIKeyOQUMIFUMPGXSLA-UHFFFAOYSA-N
XLogP0.39
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl 4-[(5-methylthiophene-2-carbonyl)amino]butanoate
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ethyl 4-[(4-fluoro-2-methylbenzoyl)amino]butanoate
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ethyl 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)butanoate
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ethyl 4-[2-(aminomethyl)butanoylamino]butanoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]butanoate?
The IUPAC name of ethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]butanoate (CID 78785631) is ethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]butanoate is CCOC(=O)CCCNC(=O)c1cc[n+]([O-])cc1.
What is the InChIKey of ethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]butanoate?
The InChIKey is OQUMIFUMPGXSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-2-18-11(15)4-3-7-13-12(16)10-5-8-14(17)9-6-10/h5-6,8-9H,2-4,7H2,1H3,(H,13,16).
What are the key properties of ethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]butanoate?
ethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]butanoate has a molecular weight of 252.27 g/mol, XLogP of 0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]butanoate is sourced from PubChem (CID 78785631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).