[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate

C16H17N3O5 — CID 8971304

IUPAC[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
SMILESC=CCNC(=O)[C@H](C)OC(=O)Cn1nc(-c2ccccc2)oc1=O
InChIInChI=1S/C16H17N3O5/c1-3-9-17-14(21)11(2)23-13(20)10-19-16(22)24-15(18-19)12-7-5-4-6-8-12/h3-8,11H,1,9-10H2,2H3,(H,17,21)/t11-/m0/s1
InChIKeyIVZWCOFOUMBZAP-NSHDSACASA-N
MW331.33 g/mol
LogP0.74
Rot. Bonds7

About [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate

[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate (PubChem CID 8971304) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
PubChem CID8971304
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
SMILESC=CCNC(=O)[C@H](C)OC(=O)Cn1nc(-c2ccccc2)oc1=O
InChIInChI=1S/C16H17N3O5/c1-3-9-17-14(21)11(2)23-13(20)10-19-16(22)24-15(18-19)12-7-5-4-6-8-12/h3-8,11H,1,9-10H2,2H3,(H,17,21)/t11-/m0/s1
InChIKeyIVZWCOFOUMBZAP-NSHDSACASA-N
XLogP0.74
TPSA103.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8971164
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8971216
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 30261779
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8835702
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 7721630
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 7721632
[1-(tert-butylamino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
CID 55423726
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8835962
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
CID 46678571
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 8835686
[1-(4-fluoroanilino)-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 16575644
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
CID 46608488

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate?
The IUPAC name of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate (CID 8971304) is [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate?
The canonical SMILES for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate is C=CCNC(=O)[C@H](C)OC(=O)Cn1nc(-c2ccccc2)oc1=O.
What is the InChIKey of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate?
The InChIKey is IVZWCOFOUMBZAP-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N3O5/c1-3-9-17-14(21)11(2)23-13(20)10-19-16(22)24-15(18-19)12-7-5-4-6-8-12/h3-8,11H,1,9-10H2,2H3,(H,17,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate?
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate has a molecular weight of 331.33 g/mol, XLogP of 0.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate is sourced from PubChem (CID 8971304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).