1-O-methyl 3-O-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate

C15H13N3O8 — CID 2551017

IUPAC1-O-methyl 3-O-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCC(=O)Nc2cc(C)on2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O8/c1-8-3-12(17-26-8)16-13(19)7-25-15(21)10-4-9(14(20)24-2)5-11(6-10)18(22)23/h3-6H,7H2,1-2H3,(H,16,17,19)
InChIKeyXNLPNNJUEHWGKL-UHFFFAOYSA-N
MW363.28 g/mol
LogP1.47
Rot. Bonds6

About 1-O-methyl 3-O-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate

1-O-methyl 3-O-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 2551017) has the molecular formula C15H13N3O8 and a molecular weight of 363.28 g/mol. Its IUPAC name is 1-O-methyl 3-O-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 3-O-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
PubChem CID2551017
Molecular FormulaC15H13N3O8
Molecular Weight363.28 g/mol
Exact Mass363.07
IUPAC Name1-O-methyl 3-O-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCC(=O)Nc2cc(C)on2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O8/c1-8-3-12(17-26-8)16-13(19)7-25-15(21)10-4-9(14(20)24-2)5-11(6-10)18(22)23/h3-6H,7H2,1-2H3,(H,16,17,19)
InChIKeyXNLPNNJUEHWGKL-UHFFFAOYSA-N
XLogP1.47
TPSA150.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 1-O-methyl 3-O-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate (CID 2551017) is 1-O-methyl 3-O-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-methyl 3-O-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-methyl 3-O-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OCC(=O)Nc2cc(C)on2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-O-methyl 3-O-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is XNLPNNJUEHWGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O8/c1-8-3-12(17-26-8)16-13(19)7-25-15(21)10-4-9(14(20)24-2)5-11(6-10)18(22)23/h3-6H,7H2,1-2H3,(H,16,17,19).
What are the key properties of 1-O-methyl 3-O-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate?
1-O-methyl 3-O-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 363.28 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 2551017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).