ethyl 2-[[(1S)-1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylamino]acetate

C17H23N3O3 — CID 96541250

IUPACethyl 2-[[(1S)-1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)[C@@H](C)c1nnc(-c2ccc(C)c(C)c2)o1
InChIInChI=1S/C17H23N3O3/c1-6-22-15(21)10-20(5)13(4)16-18-19-17(23-16)14-8-7-11(2)12(3)9-14/h7-9,13H,6,10H2,1-5H3/t13-/m0/s1
InChIKeyNAOCTWZIRXXYKX-ZDUSSCGKSA-N
MW317.39 g/mol
LogP2.91
Rot. Bonds6

About ethyl 2-[[(1S)-1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylamino]acetate

ethyl 2-[[(1S)-1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylamino]acetate (PubChem CID 96541250) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 2-[[(1S)-1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1S)-1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylamino]acetate
PubChem CID96541250
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nameethyl 2-[[(1S)-1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylamino]acetate
SMILESCCOC(=O)CN(C)[C@@H](C)c1nnc(-c2ccc(C)c(C)c2)o1
InChIInChI=1S/C17H23N3O3/c1-6-22-15(21)10-20(5)13(4)16-18-19-17(23-16)14-8-7-11(2)12(3)9-14/h7-9,13H,6,10H2,1-5H3/t13-/m0/s1
InChIKeyNAOCTWZIRXXYKX-ZDUSSCGKSA-N
XLogP2.91
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S)-1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[(1S)-1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylamino]acetate (CID 96541250) is ethyl 2-[[(1S)-1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[(1S)-1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[(1S)-1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylamino]acetate is CCOC(=O)CN(C)[C@@H](C)c1nnc(-c2ccc(C)c(C)c2)o1.
What is the InChIKey of ethyl 2-[[(1S)-1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylamino]acetate?
The InChIKey is NAOCTWZIRXXYKX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-6-22-15(21)10-20(5)13(4)16-18-19-17(23-16)14-8-7-11(2)12(3)9-14/h7-9,13H,6,10H2,1-5H3/t13-/m0/s1.
What are the key properties of ethyl 2-[[(1S)-1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylamino]acetate?
ethyl 2-[[(1S)-1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylamino]acetate has a molecular weight of 317.39 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S)-1-[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-methylamino]acetate is sourced from PubChem (CID 96541250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).