ethyl 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate

C10H14N4O4 — CID 46229690

IUPACethyl 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1/C(C)=N/NC(N)=O
InChIInChI=1S/C10H14N4O4/c1-4-17-9(15)8-7(6(3)18-14-8)5(2)12-13-10(11)16/h4H2,1-3H3,(H3,11,13,16)/b12-5+
InChIKeyCGMOIIHREYWZMH-LFYBBSHMSA-N
MW254.25 g/mol
LogP0.55
Rot. Bonds4

About ethyl 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate

ethyl 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate (PubChem CID 46229690) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is ethyl 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate
PubChem CID46229690
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Nameethyl 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1noc(C)c1/C(C)=N/NC(N)=O
InChIInChI=1S/C10H14N4O4/c1-4-17-9(15)8-7(6(3)18-14-8)5(2)12-13-10(11)16/h4H2,1-3H3,(H3,11,13,16)/b12-5+
InChIKeyCGMOIIHREYWZMH-LFYBBSHMSA-N
XLogP0.55
TPSA119.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 ethyl 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate (CID 46229690) is ethyl 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate is CCOC(=O)c1noc(C)c1/C(C)=N/NC(N)=O.
What is the InChIKey of ethyl 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate?
The InChIKey is CGMOIIHREYWZMH-LFYBBSHMSA-N. The full InChI is InChI=1S/C10H14N4O4/c1-4-17-9(15)8-7(6(3)18-14-8)5(2)12-13-10(11)16/h4H2,1-3H3,(H3,11,13,16)/b12-5+.
What are the key properties of ethyl 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate?
ethyl 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate has a molecular weight of 254.25 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-N-(carbamoylamino)-C-methylcarbonimidoyl]-5-methyl-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 46229690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).