[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate

C15H15N3O6 — CID 40763670

IUPAC[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C15H15N3O6/c1-9(19)3-8-13(20)23-10(2)14-16-17-15(24-14)11-4-6-12(7-5-11)18(21)22/h4-7,10H,3,8H2,1-2H3/t10-/m0/s1
InChIKeyCYLPJXSXCOZZSP-JTQLQIEISA-N
MW333.30 g/mol
LogP2.62
Rot. Bonds7

About [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate

[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate (PubChem CID 40763670) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate.

Molecular Properties

Compound Name[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate
PubChem CID40763670
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Name[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C15H15N3O6/c1-9(19)3-8-13(20)23-10(2)14-16-17-15(24-14)11-4-6-12(7-5-11)18(21)22/h4-7,10H,3,8H2,1-2H3/t10-/m0/s1
InChIKeyCYLPJXSXCOZZSP-JTQLQIEISA-N
XLogP2.62
TPSA125.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] butanoate
CID 7696372
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate
CID 8925136
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoate
CID 55427986
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-cyclopentylpropanoate
CID 46824302
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-thiophen-2-ylpropanoate
CID 8601940
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-methylphenyl)acetate
CID 8602499
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-chlorophenyl)acetate
CID 46824254
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-fluorophenoxy)acetate
CID 8601374
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-butylphenyl)acetate
CID 8835503
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 42928951
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 7715664

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate?
The IUPAC name of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate (CID 40763670) is [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate.
What is the SMILES notation for [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate?
The canonical SMILES for [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate?
The InChIKey is CYLPJXSXCOZZSP-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15N3O6/c1-9(19)3-8-13(20)23-10(2)14-16-17-15(24-14)11-4-6-12(7-5-11)18(21)22/h4-7,10H,3,8H2,1-2H3/t10-/m0/s1.
What are the key properties of [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate?
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate has a molecular weight of 333.30 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate is sourced from PubChem (CID 40763670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).