methyl 3-(chloromethyl)-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylate

C10H13ClN2O5 — CID 11958479

IUPACmethyl 3-(chloromethyl)-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylate
SMILESCOCCNC(=O)c1onc(CCl)c1C(=O)OC
InChIInChI=1S/C10H13ClN2O5/c1-16-4-3-12-9(14)8-7(10(15)17-2)6(5-11)13-18-8/h3-5H2,1-2H3,(H,12,14)
InChIKeyAITIVDXBZDTZCS-UHFFFAOYSA-N
MW276.68 g/mol
LogP0.58
Rot. Bonds6

About methyl 3-(chloromethyl)-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylate

methyl 3-(chloromethyl)-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylate (PubChem CID 11958479) has the molecular formula C10H13ClN2O5 and a molecular weight of 276.68 g/mol. Its IUPAC name is methyl 3-(chloromethyl)-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(chloromethyl)-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylate
PubChem CID11958479
Molecular FormulaC10H13ClN2O5
Molecular Weight276.68 g/mol
Exact Mass276.05
IUPAC Namemethyl 3-(chloromethyl)-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylate
SMILESCOCCNC(=O)c1onc(CCl)c1C(=O)OC
InChIInChI=1S/C10H13ClN2O5/c1-16-4-3-12-9(14)8-7(10(15)17-2)6(5-11)13-18-8/h3-5H2,1-2H3,(H,12,14)
InChIKeyAITIVDXBZDTZCS-UHFFFAOYSA-N
XLogP0.58
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(chloromethyl)-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(chloromethyl)-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylate (CID 11958479) is methyl 3-(chloromethyl)-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(chloromethyl)-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(chloromethyl)-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylate is COCCNC(=O)c1onc(CCl)c1C(=O)OC.
What is the InChIKey of methyl 3-(chloromethyl)-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylate?
The InChIKey is AITIVDXBZDTZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O5/c1-16-4-3-12-9(14)8-7(10(15)17-2)6(5-11)13-18-8/h3-5H2,1-2H3,(H,12,14).
What are the key properties of methyl 3-(chloromethyl)-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylate?
methyl 3-(chloromethyl)-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylate has a molecular weight of 276.68 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(chloromethyl)-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 11958479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).