methyl (3S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxylate

C16H19N3O4 — CID 133326662

IUPACmethyl (3S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(c2nc(-c3cccc(OC)c3)no2)C1
InChIInChI=1S/C16H19N3O4/c1-21-13-7-3-5-11(9-13)14-17-16(23-18-14)19-8-4-6-12(10-19)15(20)22-2/h3,5,7,9,12H,4,6,8,10H2,1-2H3/t12-/m0/s1
InChIKeyJJNKQMCYIVSQJZ-LBPRGKRZSA-N
MW317.34 g/mol
LogP2.13
Rot. Bonds4

About methyl (3S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxylate

methyl (3S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxylate (PubChem CID 133326662) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl (3S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxylate
PubChem CID133326662
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Namemethyl (3S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCCN(c2nc(-c3cccc(OC)c3)no2)C1
InChIInChI=1S/C16H19N3O4/c1-21-13-7-3-5-11(9-13)14-17-16(23-18-14)19-8-4-6-12(10-19)15(20)22-2/h3,5,7,9,12H,4,6,8,10H2,1-2H3/t12-/m0/s1
InChIKeyJJNKQMCYIVSQJZ-LBPRGKRZSA-N
XLogP2.13
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-3-yl]methyl]morpholine
CID 133322362
1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpiperidine-3-carboxamide
CID 126459659
N-(3-acetylphenyl)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide
CID 20904896
[4-(3-chlorophenyl)piperazin-1-yl]-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-3-yl]methanone
CID 20904801
N-[2-(2,4-dimethoxyphenyl)ethyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide
CID 20904909
1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylcyclohexyl)piperidine-3-carboxamide
CID 20904897
N-(3,4-dimethylphenyl)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide
CID 20873273
(3S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2R)-4-phenylbutan-2-yl]piperidine-3-carboxamide
CID 93077075
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426090
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-3-yl]methanone
CID 20904799
N-[(2-chlorophenyl)methyl]-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide
CID 20904891
N-ethyl-N-(4-methoxyphenyl)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxamide
CID 20904860

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxylate (CID 133326662) is methyl (3S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxylate is COC(=O)[C@H]1CCCN(c2nc(-c3cccc(OC)c3)no2)C1.
What is the InChIKey of methyl (3S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxylate?
The InChIKey is JJNKQMCYIVSQJZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-21-13-7-3-5-11(9-13)14-17-16(23-18-14)19-8-4-6-12(10-19)15(20)22-2/h3,5,7,9,12H,4,6,8,10H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (3S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxylate?
methyl (3S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-3-carboxylate is sourced from PubChem (CID 133326662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).