(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3-nitrobenzoyl)amino]propanoate

C20H17N3O6 — CID 55309489

IUPAC(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3-nitrobenzoyl)amino]propanoate
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCc1ncc(-c2ccccc2)o1
InChIInChI=1S/C20H17N3O6/c1-13(22-19(24)15-8-5-9-16(10-15)23(26)27)20(25)28-12-18-21-11-17(29-18)14-6-3-2-4-7-14/h2-11,13H,12H2,1H3,(H,22,24)
InChIKeyMJAFVJJKAJVLBZ-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.11
Rot. Bonds7

About (5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3-nitrobenzoyl)amino]propanoate

(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3-nitrobenzoyl)amino]propanoate (PubChem CID 55309489) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is (5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Name(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3-nitrobenzoyl)amino]propanoate
PubChem CID55309489
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3-nitrobenzoyl)amino]propanoate
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCc1ncc(-c2ccccc2)o1
InChIInChI=1S/C20H17N3O6/c1-13(22-19(24)15-8-5-9-16(10-15)23(26)27)20(25)28-12-18-21-11-17(29-18)14-6-3-2-4-7-14/h2-11,13H,12H2,1H3,(H,22,24)
InChIKeyMJAFVJJKAJVLBZ-UHFFFAOYSA-N
XLogP3.11
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
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

(5-phenyl-1,3-oxazol-2-yl)methyl (2R)-2-(furan-2-carbonylamino)propanoate
CID 51900243
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309342
(2,4-dichlorophenyl)methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309534
4-methyl-2-[2-[(3-nitrobenzoyl)amino]propanoylamino]pentanoic acid
CID 119187960
N-[1-(2-aminoethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119382495
(5-phenyl-1,3-oxazol-2-yl)methyl 3-hydroxybenzoate
CID 7790163
(5-phenyl-1,3-oxazol-2-yl)methyl 2-nitrobenzoate
CID 9454725
[4-(pyrrolidine-1-carbonyl)phenyl]methyl 2-[(3-nitrobenzoyl)amino]propanoate
CID 55309508
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 55928329
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
(5-phenyl-1,3-oxazol-2-yl)methyl 5-nitrofuran-2-carboxylate
CID 9454937
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanyl-2-[(3-nitrobenzoyl)amino]butanoate
CID 55494271

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3-nitrobenzoyl)amino]propanoate?
The IUPAC name of (5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3-nitrobenzoyl)amino]propanoate (CID 55309489) is (5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for (5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3-nitrobenzoyl)amino]propanoate?
The canonical SMILES for (5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3-nitrobenzoyl)amino]propanoate is CC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)OCc1ncc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3-nitrobenzoyl)amino]propanoate?
The InChIKey is MJAFVJJKAJVLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-13(22-19(24)15-8-5-9-16(10-15)23(26)27)20(25)28-12-18-21-11-17(29-18)14-6-3-2-4-7-14/h2-11,13H,12H2,1H3,(H,22,24).
What are the key properties of (5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3-nitrobenzoyl)amino]propanoate?
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3-nitrobenzoyl)amino]propanoate has a molecular weight of 395.37 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3-oxazol-2-yl)methyl 2-[(3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 55309489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).