[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate

C16H16N2O5 — CID 7802969

IUPAC[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)c2cccc[n+]2[O-])c1
InChIInChI=1S/C16H16N2O5/c1-11(23-16(20)14-8-3-4-9-18(14)21)15(19)17-12-6-5-7-13(10-12)22-2/h3-11H,1-2H3,(H,17,19)/t11-/m0/s1
InChIKeyGMYYIIOYPRGYNX-NSHDSACASA-N
MW316.31 g/mol
LogP1.51
Rot. Bonds5

About [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate

[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 7802969) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID7802969
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESCOc1cccc(NC(=O)[C@H](C)OC(=O)c2cccc[n+]2[O-])c1
InChIInChI=1S/C16H16N2O5/c1-11(23-16(20)14-8-3-4-9-18(14)21)15(19)17-12-6-5-7-13(10-12)22-2/h3-11H,1-2H3,(H,17,19)/t11-/m0/s1
InChIKeyGMYYIIOYPRGYNX-NSHDSACASA-N
XLogP1.51
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.51
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

[2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7803092
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8975182
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802892
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612332
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-fluorobenzoate
CID 7864189
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8526474
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 8707182
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7802971
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8661639
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate
CID 8975121
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7837650
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631489

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate (CID 7802969) is [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate is COc1cccc(NC(=O)[C@H](C)OC(=O)c2cccc[n+]2[O-])c1.
What is the InChIKey of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is GMYYIIOYPRGYNX-NSHDSACASA-N. The full InChI is InChI=1S/C16H16N2O5/c1-11(23-16(20)14-8-3-4-9-18(14)21)15(19)17-12-6-5-7-13(10-12)22-2/h3-11H,1-2H3,(H,17,19)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate?
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7802969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).