[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate

C21H18N2O5 — CID 8791759

IUPAC[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESC[C@@H](OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H18N2O5/c1-15(27-21(25)16-11-13-23(26)14-12-16)20(24)22-17-7-9-19(10-8-17)28-18-5-3-2-4-6-18/h2-15H,1H3,(H,22,24)/t15-/m1/s1
InChIKeyPULYRDDZRYHCGQ-OAHLLOKOSA-N
MW378.38 g/mol
LogP3.30
Rot. Bonds6

About [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate

[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 8791759) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID8791759
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESC[C@@H](OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H18N2O5/c1-15(27-21(25)16-11-13-23(26)14-12-16)20(24)22-17-7-9-19(10-8-17)28-18-5-3-2-4-6-18/h2-15H,1H3,(H,22,24)/t15-/m1/s1
InChIKeyPULYRDDZRYHCGQ-OAHLLOKOSA-N
XLogP3.30
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.30
H-Bond Donors ≤ 51
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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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833960
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949676
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7838042
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-hydroxybenzoate
CID 2394055
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792159
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-cyanobenzoate
CID 2413524
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-(methylsulfonylmethyl)benzoate
CID 42978874
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 3,4,5-trimethoxybenzoate
CID 3451323
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-phenoxybenzoate
CID 7700545
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 4-phenoxybenzoate
CID 55475500
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] thiophene-2-carboxylate
CID 4597020
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 1409891

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate (CID 8791759) is [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate is C[C@@H](OC(=O)c1cc[n+]([O-])cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is PULYRDDZRYHCGQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-15(27-21(25)16-11-13-23(26)14-12-16)20(24)22-17-7-9-19(10-8-17)28-18-5-3-2-4-6-18/h2-15H,1H3,(H,22,24)/t15-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate?
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 8791759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).