[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate

C12H15N3O5 — CID 2392142

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCC(C)NC(=O)NC(=O)COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C12H15N3O5/c1-8(2)13-12(18)14-10(16)7-20-11(17)9-3-5-15(19)6-4-9/h3-6,8H,7H2,1-2H3,(H2,13,14,16,18)
InChIKeyXKCOGBXTAAMQSL-UHFFFAOYSA-N
MW281.27 g/mol
LogP-0.29
Rot. Bonds4

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 2392142) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID2392142
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCC(C)NC(=O)NC(=O)COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C12H15N3O5/c1-8(2)13-12(18)14-10(16)7-20-11(17)9-3-5-15(19)6-4-9/h3-6,8H,7H2,1-2H3,(H2,13,14,16,18)
InChIKeyXKCOGBXTAAMQSL-UHFFFAOYSA-N
XLogP-0.29
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 2392142) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate is CC(C)NC(=O)NC(=O)COC(=O)c1cc[n+]([O-])cc1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is XKCOGBXTAAMQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-8(2)13-12(18)14-10(16)7-20-11(17)9-3-5-15(19)6-4-9/h3-6,8H,7H2,1-2H3,(H2,13,14,16,18).
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 281.27 g/mol, XLogP of -0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 2392142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).