[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate

C20H20N4O6 — CID 9381271

IUPAC[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)O[C@H](C)c1nc(-c2ccccc2)no1
InChIInChI=1S/C20H20N4O6/c1-13(19-22-18(23-30-19)14-6-4-3-5-7-14)29-20(25)16-12-15(24(26)27)8-9-17(16)21-10-11-28-2/h3-9,12-13,21H,10-11H2,1-2H3/t13-/m1/s1
InChIKeyCABFXIAWMPJFLK-CYBMUJFWSA-N
MW412.40 g/mol
LogP3.62
Rot. Bonds9

About [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate

[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate (PubChem CID 9381271) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
PubChem CID9381271
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Name[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)O[C@H](C)c1nc(-c2ccccc2)no1
InChIInChI=1S/C20H20N4O6/c1-13(19-22-18(23-30-19)14-6-4-3-5-7-14)29-20(25)16-12-15(24(26)27)8-9-17(16)21-10-11-28-2/h3-9,12-13,21H,10-11H2,1-2H3/t13-/m1/s1
InChIKeyCABFXIAWMPJFLK-CYBMUJFWSA-N
XLogP3.62
TPSA129.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501127
1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-chloro-5-nitrobenzoate
CID 55483329
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(benzylamino)-5-nitrobenzoate
CID 24518636
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
[2-(N-methylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18776657
(4-oxo-3H-quinazolin-2-yl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 135815739
(4-methoxyphenyl)methyl 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 16797334
N-[2-[(2-chloro-5-nitrobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083190
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501079
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18209072
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-bromo-5-fluorobenzoate
CID 9473807

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
The IUPAC name of [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate (CID 9381271) is [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
The canonical SMILES for [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate is COCCNc1ccc([N+](=O)[O-])cc1C(=O)O[C@H](C)c1nc(-c2ccccc2)no1.
What is the InChIKey of [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
The InChIKey is CABFXIAWMPJFLK-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-13(19-22-18(23-30-19)14-6-4-3-5-7-14)29-20(25)16-12-15(24(26)27)8-9-17(16)21-10-11-28-2/h3-9,12-13,21H,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate?
[(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate has a molecular weight of 412.40 g/mol, XLogP of 3.62, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 9381271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).