[1-(benzylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate

C16H16N2O4 — CID 24979147

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCC(OC(=O)c1cc[n+]([O-])cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C16H16N2O4/c1-12(15(19)17-11-13-5-3-2-4-6-13)22-16(20)14-7-9-18(21)10-8-14/h2-10,12H,11H2,1H3,(H,17,19)
InChIKeyYRXDARWTIJRGHQ-UHFFFAOYSA-N
MW300.31 g/mol
LogP1.18
Rot. Bonds5

About [1-(benzylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate

[1-(benzylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 24979147) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID24979147
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCC(OC(=O)c1cc[n+]([O-])cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C16H16N2O4/c1-12(15(19)17-11-13-5-3-2-4-6-13)22-16(20)14-7-9-18(21)10-8-14/h2-10,12H,11H2,1H3,(H,17,19)
InChIKeyYRXDARWTIJRGHQ-UHFFFAOYSA-N
XLogP1.18
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [1-(benzylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate (CID 24979147) is [1-(benzylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate is CC(OC(=O)c1cc[n+]([O-])cc1)C(=O)NCc1ccccc1.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is YRXDARWTIJRGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-12(15(19)17-11-13-5-3-2-4-6-13)22-16(20)14-7-9-18(21)10-8-14/h2-10,12H,11H2,1H3,(H,17,19).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
[1-(benzylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 24979147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).