[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate

C18H18N2O6 — CID 7833853

IUPAC[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCC(C)OC(=O)c1ccc(NC(=O)COC(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C18H18N2O6/c1-12(2)26-18(23)13-3-5-15(6-4-13)19-16(21)11-25-17(22)14-7-9-20(24)10-8-14/h3-10,12H,11H2,1-2H3,(H,19,21)
InChIKeyNPCAOKHKVRLEAK-UHFFFAOYSA-N
MW358.35 g/mol
LogP1.68
Rot. Bonds6

About [2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 7833853) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID7833853
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCC(C)OC(=O)c1ccc(NC(=O)COC(=O)c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C18H18N2O6/c1-12(2)26-18(23)13-3-5-15(6-4-13)19-16(21)11-25-17(22)14-7-9-20(24)10-8-14/h3-10,12H,11H2,1-2H3,(H,19,21)
InChIKeyNPCAOKHKVRLEAK-UHFFFAOYSA-N
XLogP1.68
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-fluoroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834059
propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate
CID 7859404
[2-(4-acetamidophenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792042
propyl 4-[(1-oxidopyridin-1-ium-4-carbonyl)amino]benzoate
CID 78780070
[2-(3-acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416445
2-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethoxy]acetic acid
CID 60662033
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 4-ethoxy-3-methoxybenzoate
CID 7416061
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792159
propan-2-yl 4-[[2-[(1R,2S)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate
CID 8019758
[2-(3-methoxyanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7834037
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 2-(trifluoromethyl)benzoate
CID 7838156

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 7833853) is [2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate is CC(C)OC(=O)c1ccc(NC(=O)COC(=O)c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of [2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is NPCAOKHKVRLEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-12(2)26-18(23)13-3-5-15(6-4-13)19-16(21)11-25-17(22)14-7-9-20(24)10-8-14/h3-10,12H,11H2,1-2H3,(H,19,21).
What are the key properties of [2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 7833853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).