(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoate

C18H23N3O4 — CID 97009399

IUPAC(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoate
SMILESCc1nnc(COC(=O)c2ccc(CN3C[C@H](C)O[C@@H](C)C3)cc2)o1
InChIInChI=1S/C18H23N3O4/c1-12-8-21(9-13(2)24-12)10-15-4-6-16(7-5-15)18(22)23-11-17-20-19-14(3)25-17/h4-7,12-13H,8-11H2,1-3H3/t12-,13-/m0/s1
InChIKeyWTQWZMGKPZDCLM-STQMWFEESA-N
MW345.40 g/mol
LogP2.34
Rot. Bonds5

About (5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoate

(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoate (PubChem CID 97009399) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoate.

Molecular Properties

Compound Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoate
PubChem CID97009399
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoate
SMILESCc1nnc(COC(=O)c2ccc(CN3C[C@H](C)O[C@@H](C)C3)cc2)o1
InChIInChI=1S/C18H23N3O4/c1-12-8-21(9-13(2)24-12)10-15-4-6-16(7-5-15)18(22)23-11-17-20-19-14(3)25-17/h4-7,12-13H,8-11H2,1-3H3/t12-,13-/m0/s1
InChIKeyWTQWZMGKPZDCLM-STQMWFEESA-N
XLogP2.34
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoate?
The IUPAC name of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoate (CID 97009399) is (5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoate.
What is the SMILES notation for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoate?
The canonical SMILES for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoate is Cc1nnc(COC(=O)c2ccc(CN3C[C@H](C)O[C@@H](C)C3)cc2)o1.
What is the InChIKey of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoate?
The InChIKey is WTQWZMGKPZDCLM-STQMWFEESA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12-8-21(9-13(2)24-12)10-15-4-6-16(7-5-15)18(22)23-11-17-20-19-14(3)25-17/h4-7,12-13H,8-11H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoate?
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoate has a molecular weight of 345.40 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,3,4-oxadiazol-2-yl)methyl 4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzoate is sourced from PubChem (CID 97009399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).