[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2R)-2-phenylbutanoate

C20H19N3O5 — CID 7699963

IUPAC[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2R)-2-phenylbutanoate
SMILESCC[C@@H](C(=O)O[C@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1
InChIInChI=1S/C20H19N3O5/c1-3-17(14-7-5-4-6-8-14)20(24)27-13(2)18-21-22-19(28-18)15-9-11-16(12-10-15)23(25)26/h4-13,17H,3H2,1-2H3/t13-,17-/m1/s1
InChIKeyQPPXCUCWKKGXRQ-CXAGYDPISA-N
MW381.39 g/mol
LogP4.44
Rot. Bonds7

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

[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2R)-2-phenylbutanoate (PubChem CID 7699963) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2R)-2-phenylbutanoate.

Molecular Properties

Compound Name[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2R)-2-phenylbutanoate
PubChem CID7699963
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2R)-2-phenylbutanoate
SMILESCC[C@@H](C(=O)O[C@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1
InChIInChI=1S/C20H19N3O5/c1-3-17(14-7-5-4-6-8-14)20(24)27-13(2)18-21-22-19(28-18)15-9-11-16(12-10-15)23(25)26/h4-13,17H,3H2,1-2H3/t13-,17-/m1/s1
InChIKeyQPPXCUCWKKGXRQ-CXAGYDPISA-N
XLogP4.44
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2-methylphenyl)acetate
CID 8602499
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate
CID 40763670
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
CID 9414550
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 5-(phenoxymethyl)furan-2-carboxylate
CID 46825417
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-ethylphenyl)propanoate
CID 8925136
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772263
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1H-pyrrole-2-carboxylate
CID 8550270
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8636146
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-chlorophenyl)acetate
CID 46824254
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-butylphenyl)acetate
CID 8835503

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2R)-2-phenylbutanoate?
The IUPAC name of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2R)-2-phenylbutanoate (CID 7699963) is [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2R)-2-phenylbutanoate.
What is the SMILES notation for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2R)-2-phenylbutanoate?
The canonical SMILES for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2R)-2-phenylbutanoate is CC[C@@H](C(=O)O[C@H](C)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1.
What is the InChIKey of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2R)-2-phenylbutanoate?
The InChIKey is QPPXCUCWKKGXRQ-CXAGYDPISA-N. The full InChI is InChI=1S/C20H19N3O5/c1-3-17(14-7-5-4-6-8-14)20(24)27-13(2)18-21-22-19(28-18)15-9-11-16(12-10-15)23(25)26/h4-13,17H,3H2,1-2H3/t13-,17-/m1/s1.
What are the key properties of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2R)-2-phenylbutanoate?
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2R)-2-phenylbutanoate has a molecular weight of 381.39 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (2R)-2-phenylbutanoate is sourced from PubChem (CID 7699963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).