4-(3-ethoxycarbonylpiperidine-1-carbonyl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

C18H21N3O6 — CID 53290564

IUPAC4-(3-ethoxycarbonylpiperidine-1-carbonyl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCCOC(=O)C1CCCN(C(=O)c2c([O-])on[n+]2-c2ccc(OC)cc2)C1
InChIInChI=1S/C18H21N3O6/c1-3-26-17(23)12-5-4-10-20(11-12)16(22)15-18(24)27-19-21(15)13-6-8-14(25-2)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3
InChIKeyLVLKCGBKGTWQOU-UHFFFAOYSA-N
MW375.38 g/mol
LogP0.45
Rot. Bonds5

About 4-(3-ethoxycarbonylpiperidine-1-carbonyl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate

4-(3-ethoxycarbonylpiperidine-1-carbonyl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (PubChem CID 53290564) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is 4-(3-ethoxycarbonylpiperidine-1-carbonyl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-(3-ethoxycarbonylpiperidine-1-carbonyl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
PubChem CID53290564
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name4-(3-ethoxycarbonylpiperidine-1-carbonyl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
SMILESCCOC(=O)C1CCCN(C(=O)c2c([O-])on[n+]2-c2ccc(OC)cc2)C1
InChIInChI=1S/C18H21N3O6/c1-3-26-17(23)12-5-4-10-20(11-12)16(22)15-18(24)27-19-21(15)13-6-8-14(25-2)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3
InChIKeyLVLKCGBKGTWQOU-UHFFFAOYSA-N
XLogP0.45
TPSA108.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-ethoxycarbonylpiperidine-1-carbothioyl)sulfanylacetyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53291649
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
CID 670738
ethyl 1-(6-methylpyridine-2-carbonyl)piperidine-3-carboxylate
CID 43423232
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
ethyl (3R)-1-[5-(2,5-dimethoxyphenyl)pyridine-3-carbonyl]piperidine-3-carboxylate
CID 93232627
ethyl 1-(6-chloropyridazine-3-carbonyl)piperidine-3-carboxylate
CID 60859036
ethyl 1-(5-ethylthiophene-2-carbonyl)piperidine-3-carboxylate
CID 43409448
ethyl 1-(2-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
CID 43664914

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxycarbonylpiperidine-1-carbonyl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The IUPAC name of 4-(3-ethoxycarbonylpiperidine-1-carbonyl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate (CID 53290564) is 4-(3-ethoxycarbonylpiperidine-1-carbonyl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-(3-ethoxycarbonylpiperidine-1-carbonyl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The canonical SMILES for 4-(3-ethoxycarbonylpiperidine-1-carbonyl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is CCOC(=O)C1CCCN(C(=O)c2c([O-])on[n+]2-c2ccc(OC)cc2)C1.
What is the InChIKey of 4-(3-ethoxycarbonylpiperidine-1-carbonyl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
The InChIKey is LVLKCGBKGTWQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-3-26-17(23)12-5-4-10-20(11-12)16(22)15-18(24)27-19-21(15)13-6-8-14(25-2)9-7-13/h6-9,12H,3-5,10-11H2,1-2H3.
What are the key properties of 4-(3-ethoxycarbonylpiperidine-1-carbonyl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate?
4-(3-ethoxycarbonylpiperidine-1-carbonyl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate has a molecular weight of 375.38 g/mol, XLogP of 0.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxycarbonylpiperidine-1-carbonyl)-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53290564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).