[2-(tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C13H17N3O5 — CID 2417901

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C13H17N3O5/c1-13(2,3)15-12(19)14-10(17)8-21-11(18)9-4-6-16(20)7-5-9/h4-7H,8H2,1-3H3,(H2,14,15,17,19)
InChIKeyLOAWYMQCTVSJAA-UHFFFAOYSA-N
MW295.29 g/mol
LogP0.10
Rot. Bonds3

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 2417901) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID2417901
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C13H17N3O5/c1-13(2,3)15-12(19)14-10(17)8-21-11(18)9-4-6-16(20)7-5-9/h4-7H,8H2,1-3H3,(H2,14,15,17,19)
InChIKeyLOAWYMQCTVSJAA-UHFFFAOYSA-N
XLogP0.10
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.10
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-(tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 2417901) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is CC(C)(C)NC(=O)NC(=O)COC(=O)c1cc[n+]([O-])cc1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is LOAWYMQCTVSJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-13(2,3)15-12(19)14-10(17)8-21-11(18)9-4-6-16(20)7-5-9/h4-7H,8H2,1-3H3,(H2,14,15,17,19).
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 295.29 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 2417901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).