[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate

C18H22N2O5 — CID 7774415

IUPAC[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESCOC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2cccc[n+]2[O-])c1C
InChIInChI=1S/C18H22N2O5/c1-12-9-15(14(3)20(12)13(2)10-24-4)17(21)11-25-18(22)16-7-5-6-8-19(16)23/h5-9,13H,10-11H2,1-4H3/t13-/m1/s1
InChIKeyVSBDBDBIRBZEBM-CYBMUJFWSA-N
MW346.38 g/mol
LogP1.99
Rot. Bonds7

About [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate

[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate (PubChem CID 7774415) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
PubChem CID7774415
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
SMILESCOC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2cccc[n+]2[O-])c1C
InChIInChI=1S/C18H22N2O5/c1-12-9-15(14(3)20(12)13(2)10-24-4)17(21)11-25-18(22)16-7-5-6-8-19(16)23/h5-9,13H,10-11H2,1-4H3/t13-/m1/s1
InChIKeyVSBDBDBIRBZEBM-CYBMUJFWSA-N
XLogP1.99
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 7775320
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 7980653
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724709
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8858041
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methoxybenzoate
CID 7861869
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2094209
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 2409620
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758400
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55326166
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 18075368
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825429
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 46817318

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The IUPAC name of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate (CID 7774415) is [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate is COC[C@@H](C)n1c(C)cc(C(=O)COC(=O)c2cccc[n+]2[O-])c1C.
What is the InChIKey of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
The InChIKey is VSBDBDBIRBZEBM-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-12-9-15(14(3)20(12)13(2)10-24-4)17(21)11-25-18(22)16-7-5-6-8-19(16)23/h5-9,13H,10-11H2,1-4H3/t13-/m1/s1.
What are the key properties of [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate?
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7774415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).