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

C17H21N3O4 — CID 95635741

IUPAC[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-1-methylpiperidine-2-carboxylate
SMILESCOc1ccc(-c2nc(COC(=O)[C@@H]3CCCCN3C)no2)cc1
InChIInChI=1S/C17H21N3O4/c1-20-10-4-3-5-14(20)17(21)23-11-15-18-16(24-19-15)12-6-8-13(22-2)9-7-12/h6-9,14H,3-5,10-11H2,1-2H3/t14-/m0/s1
InChIKeyGEIQQHFAFZZNCE-AWEZNQCLSA-N
MW331.37 g/mol
LogP2.27
Rot. Bonds5

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

[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-1-methylpiperidine-2-carboxylate (PubChem CID 95635741) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-1-methylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-1-methylpiperidine-2-carboxylate
PubChem CID95635741
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-1-methylpiperidine-2-carboxylate
SMILESCOc1ccc(-c2nc(COC(=O)[C@@H]3CCCCN3C)no2)cc1
InChIInChI=1S/C17H21N3O4/c1-20-10-4-3-5-14(20)17(21)23-11-15-18-16(24-19-15)12-6-8-13(22-2)9-7-12/h6-9,14H,3-5,10-11H2,1-2H3/t14-/m0/s1
InChIKeyGEIQQHFAFZZNCE-AWEZNQCLSA-N
XLogP2.27
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[(2R)-oxolan-2-yl]propanoate
CID 95276513
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-ethylbutanoate
CID 60562016
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 55551240
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 55553711
(3R)-1-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-3-ol
CID 111334093
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55553032
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55552944
methyl (2R)-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperidine-2-carboxylate
CID 81470168
2-[N-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-4-methylanilino]-1-piperidin-1-ylethanone
CID 86937009
[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl cyclohexanecarboxylate
CID 55538994
N-(4-methoxyphenyl)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-4-carboxamide
CID 50814495
1-[4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]propan-1-one
CID 42691863

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-1-methylpiperidine-2-carboxylate?
The IUPAC name of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-1-methylpiperidine-2-carboxylate (CID 95635741) is [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-1-methylpiperidine-2-carboxylate.
What is the SMILES notation for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-1-methylpiperidine-2-carboxylate?
The canonical SMILES for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-1-methylpiperidine-2-carboxylate is COc1ccc(-c2nc(COC(=O)[C@@H]3CCCCN3C)no2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-1-methylpiperidine-2-carboxylate?
The InChIKey is GEIQQHFAFZZNCE-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-20-10-4-3-5-14(20)17(21)23-11-15-18-16(24-19-15)12-6-8-13(22-2)9-7-12/h6-9,14H,3-5,10-11H2,1-2H3/t14-/m0/s1.
What are the key properties of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-1-methylpiperidine-2-carboxylate?
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-1-methylpiperidine-2-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-1-methylpiperidine-2-carboxylate is sourced from PubChem (CID 95635741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).