1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate

C19H15N3O7 — CID 7604536

IUPAC1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)O[C@@H](C)c2nnc(-c3ccccc3)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H15N3O7/c1-11(16-20-21-17(29-16)12-6-4-3-5-7-12)28-19(24)14-8-13(18(23)27-2)9-15(10-14)22(25)26/h3-11H,1-2H3/t11-/m0/s1
InChIKeySYXBLYBNSAQEEA-NSHDSACASA-N
MW397.34 g/mol
LogP3.35
Rot. Bonds6

About 1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate

1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 7604536) has the molecular formula C19H15N3O7 and a molecular weight of 397.34 g/mol. Its IUPAC name is 1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
PubChem CID7604536
Molecular FormulaC19H15N3O7
Molecular Weight397.34 g/mol
Exact Mass397.09
IUPAC Name1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)O[C@@H](C)c2nnc(-c3ccccc3)o2)cc([N+](=O)[O-])c1
InChIInChI=1S/C19H15N3O7/c1-11(16-20-21-17(29-16)12-6-4-3-5-7-12)28-19(24)14-8-13(18(23)27-2)9-15(10-14)22(25)26/h3-11H,1-2H3/t11-/m0/s1
InChIKeySYXBLYBNSAQEEA-NSHDSACASA-N
XLogP3.35
TPSA134.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,5-dimethoxybenzoate
CID 8872478
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 4-methyl-3-nitrobenzoate
CID 7629844
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trimethoxybenzoate
CID 8870596
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(benzylamino)-5-nitrobenzoate
CID 24518636
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 7700900
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-methoxybenzoate
CID 18196876
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methoxybenzoate
CID 9414550
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-cyanobenzoate
CID 7699190
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 1H-pyrrole-2-carboxylate
CID 8550270
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl quinoxaline-6-carboxylate
CID 45353761
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-amino-4-chlorobenzoate
CID 40763008

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate (CID 7604536) is 1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)O[C@@H](C)c2nnc(-c3ccccc3)o2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is SYXBLYBNSAQEEA-NSHDSACASA-N. The full InChI is InChI=1S/C19H15N3O7/c1-11(16-20-21-17(29-16)12-6-4-3-5-7-12)28-19(24)14-8-13(18(23)27-2)9-15(10-14)22(25)26/h3-11H,1-2H3/t11-/m0/s1.
What are the key properties of 1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate?
1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 397.34 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 7604536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).