methyl 4-[[5-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate

C19H23N3O5 — CID 39351393

IUPACmethyl 4-[[5-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2noc(C(=O)N3C[C@H](C)C[C@H](C)C3)n2)cc1
InChIInChI=1S/C19H23N3O5/c1-12-8-13(2)10-22(9-12)18(23)17-20-16(21-27-17)11-26-15-6-4-14(5-7-15)19(24)25-3/h4-7,12-13H,8-11H2,1-3H3/t12-,13+
InChIKeyAOYJZPDKGQUWQS-BETUJISGSA-N
MW373.41 g/mol
LogP2.55
Rot. Bonds5

About methyl 4-[[5-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate

methyl 4-[[5-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate (PubChem CID 39351393) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl 4-[[5-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate
PubChem CID39351393
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Namemethyl 4-[[5-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2noc(C(=O)N3C[C@H](C)C[C@H](C)C3)n2)cc1
InChIInChI=1S/C19H23N3O5/c1-12-8-13(2)10-22(9-12)18(23)17-20-16(21-27-17)11-26-15-6-4-14(5-7-15)19(24)25-3/h4-7,12-13H,8-11H2,1-3H3/t12-,13+
InChIKeyAOYJZPDKGQUWQS-BETUJISGSA-N
XLogP2.55
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[5-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[5-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate (CID 39351393) is methyl 4-[[5-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[5-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[5-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate is COC(=O)c1ccc(OCc2noc(C(=O)N3C[C@H](C)C[C@H](C)C3)n2)cc1.
What is the InChIKey of methyl 4-[[5-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate?
The InChIKey is AOYJZPDKGQUWQS-BETUJISGSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-12-8-13(2)10-22(9-12)18(23)17-20-16(21-27-17)11-26-15-6-4-14(5-7-15)19(24)25-3/h4-7,12-13H,8-11H2,1-3H3/t12-,13+.
What are the key properties of methyl 4-[[5-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate?
methyl 4-[[5-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate has a molecular weight of 373.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[(3S,5R)-3,5-dimethylpiperidine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methoxy]benzoate is sourced from PubChem (CID 39351393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).