[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate

C23H21N3O5 — CID 8792122

IUPAC[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESC[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1cc[n+]([O-])cc1)c1ccccc1
InChIInChI=1S/C23H21N3O5/c1-16(17-7-3-2-4-8-17)24-22(28)19-9-5-6-10-20(19)25-21(27)15-31-23(29)18-11-13-26(30)14-12-18/h2-14,16H,15H2,1H3,(H,24,28)(H,25,27)/t16-/m1/s1
InChIKeyQIDNRLNGCJBOKD-MRXNPFEDSA-N
MW419.44 g/mol
LogP2.61
Rot. Bonds7

About [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 8792122) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID8792122
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESC[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1cc[n+]([O-])cc1)c1ccccc1
InChIInChI=1S/C23H21N3O5/c1-16(17-7-3-2-4-8-17)24-22(28)19-9-5-6-10-20(19)25-21(27)15-31-23(29)18-11-13-26(30)14-12-18/h2-14,16H,15H2,1H3,(H,24,28)(H,25,27)/t16-/m1/s1
InChIKeyQIDNRLNGCJBOKD-MRXNPFEDSA-N
XLogP2.61
TPSA111.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.61
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'}

Analyze [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-hydroxybenzoate
CID 7866708
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] furan-3-carboxylate
CID 46648579
[2-(2-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2418106
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2,6-dimethoxybenzoate
CID 42971973
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] thiophene-2-carboxylate
CID 42900841
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 41153718
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2-bromo-5-fluorobenzoate
CID 46611070
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 1H-indazole-6-carboxylate
CID 55528323
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860848
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] cyclopropanecarboxylate
CID 7863523
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395568
4-O-ethyl 2-O-[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 51454432

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 8792122) is [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate is C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)c1cc[n+]([O-])cc1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is QIDNRLNGCJBOKD-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-16(17-7-3-2-4-8-17)24-22(28)19-9-5-6-10-20(19)25-21(27)15-31-23(29)18-11-13-26(30)14-12-18/h2-14,16H,15H2,1H3,(H,24,28)(H,25,27)/t16-/m1/s1.
What are the key properties of [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 419.44 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 8792122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).