ethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate

C23H22ClN3O4 — CID 92887818

IUPACethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccccc2-c2nc(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C23H22ClN3O4/c1-2-30-23(29)16-6-5-13-27(14-16)22(28)19-8-4-3-7-18(19)21-25-20(26-31-21)15-9-11-17(24)12-10-15/h3-4,7-12,16H,2,5-6,13-14H2,1H3/t16-/m1/s1
InChIKeyCAPQLVIXOKHEIS-MRXNPFEDSA-N
MW439.90 g/mol
LogP4.47
Rot. Bonds5

About ethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate (PubChem CID 92887818) has the molecular formula C23H22ClN3O4 and a molecular weight of 439.90 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate
PubChem CID92887818
Molecular FormulaC23H22ClN3O4
Molecular Weight439.90 g/mol
Exact Mass439.13
IUPAC Nameethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)c2ccccc2-c2nc(-c3ccc(Cl)cc3)no2)C1
InChIInChI=1S/C23H22ClN3O4/c1-2-30-23(29)16-6-5-13-27(14-16)22(28)19-8-4-3-7-18(19)21-25-20(26-31-21)15-9-11-17(24)12-10-15/h3-4,7-12,16H,2,5-6,13-14H2,1H3/t16-/m1/s1
InChIKeyCAPQLVIXOKHEIS-MRXNPFEDSA-N
XLogP4.47
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
ethyl (3S)-1-[2-[5-(2-fluorophenyl)-1,3-oxazol-2-yl]benzoyl]piperidine-3-carboxylate
CID 36768257
ethyl (3S)-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-3-carboxylate
CID 1147643
ethyl 1-[2-[4-(pyrazol-1-ylmethyl)phenyl]benzoyl]piperidine-3-carboxylate
CID 42942112
[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 4293558
ethyl (3R)-1-(3-chloro-2-methylbenzoyl)piperidine-3-carboxylate
CID 107098532
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(4-chlorobenzoyl)piperidine-3-carboxylate
CID 42918297
ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate
CID 168518356
ethyl (3S)-1-(2-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 81338267
ethyl (3R)-1-(2-chlorofuran-3-carbonyl)piperidine-3-carboxylate
CID 106688676
ethyl (3S)-1-(2-iodobenzoyl)piperidine-3-carboxylate
CID 1345981

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate (CID 92887818) is ethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)c2ccccc2-c2nc(-c3ccc(Cl)cc3)no2)C1.
What is the InChIKey of ethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate?
The InChIKey is CAPQLVIXOKHEIS-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22ClN3O4/c1-2-30-23(29)16-6-5-13-27(14-16)22(28)19-8-4-3-7-18(19)21-25-20(26-31-21)15-9-11-17(24)12-10-15/h3-4,7-12,16H,2,5-6,13-14H2,1H3/t16-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate has a molecular weight of 439.90 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-3-carboxylate is sourced from PubChem (CID 92887818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).