ethyl (3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate

C22H26N2O5 — CID 25299134

IUPACethyl (3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCOc2ccccc2)CCCN(C(=O)c2ccc[n+]([O-])c2)C1
InChIInChI=1S/C22H26N2O5/c1-2-28-21(26)22(12-15-29-19-9-4-3-5-10-19)11-7-13-23(17-22)20(25)18-8-6-14-24(27)16-18/h3-6,8-10,14,16H,2,7,11-13,15,17H2,1H3/t22-/m1/s1
InChIKeyAJGGESKXOSATIT-JOCHJYFZSA-N
MW398.46 g/mol
LogP2.57
Rot. Bonds7

About ethyl (3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate

ethyl (3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate (PubChem CID 25299134) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl (3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
PubChem CID25299134
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Nameethyl (3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@]1(CCOc2ccccc2)CCCN(C(=O)c2ccc[n+]([O-])c2)C1
InChIInChI=1S/C22H26N2O5/c1-2-28-21(26)22(12-15-29-19-9-4-3-5-10-19)11-7-13-23(17-22)20(25)18-8-6-14-24(27)16-18/h3-6,8-10,14,16H,2,7,11-13,15,17H2,1H3/t22-/m1/s1
InChIKeyAJGGESKXOSATIT-JOCHJYFZSA-N
XLogP2.57
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.57
H-Bond Donors ≤ 50
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

ethyl (3R)-3-(2-phenoxyethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 42212234
ethyl 1-(1H-indazole-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 45227394
ethyl 1-(1-methylpiperidin-4-yl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 45234907
ethyl (3R)-1-[3-(1,2-oxazolidin-2-yl)propanoyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 42245389
ethyl (3R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 26329598
ethyl (3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 42311023
ethyl 3-(2-phenoxyethyl)-1-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 45229594
ethyl 3-(2-phenylethyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241974
ethyl 1-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 45197896
ethyl 1-[[5-(methoxymethyl)furan-2-yl]methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 45183806
ethyl (3S)-1-[(1-ethylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
CID 42460285
ethyl 3-(3-phenylpropyl)-1-(pyrazine-2-carbonyl)piperidine-3-carboxylate
CID 45241636

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate (CID 25299134) is ethyl (3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate is CCOC(=O)[C@@]1(CCOc2ccccc2)CCCN(C(=O)c2ccc[n+]([O-])c2)C1.
What is the InChIKey of ethyl (3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate?
The InChIKey is AJGGESKXOSATIT-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-2-28-21(26)22(12-15-29-19-9-4-3-5-10-19)11-7-13-23(17-22)20(25)18-8-6-14-24(27)16-18/h3-6,8-10,14,16H,2,7,11-13,15,17H2,1H3/t22-/m1/s1.
What are the key properties of ethyl (3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate?
ethyl (3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(1-oxidopyridin-1-ium-3-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate is sourced from PubChem (CID 25299134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).