ethyl 5-(formamidocarbamoyl)-1,2-oxazole-3-carboxylate

C8H9N3O5 — CID 146220636

IUPACethyl 5-(formamidocarbamoyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)NNC=O)on1
InChIInChI=1S/C8H9N3O5/c1-2-15-8(14)5-3-6(16-11-5)7(13)10-9-4-12/h3-4H,2H2,1H3,(H,9,12)(H,10,13)
InChIKeyTXKPJKPYGAPCDE-UHFFFAOYSA-N
MW227.18 g/mol
LogP-0.76
Rot. Bonds5

About ethyl 5-(formamidocarbamoyl)-1,2-oxazole-3-carboxylate

ethyl 5-(formamidocarbamoyl)-1,2-oxazole-3-carboxylate (PubChem CID 146220636) has the molecular formula C8H9N3O5 and a molecular weight of 227.18 g/mol. Its IUPAC name is ethyl 5-(formamidocarbamoyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(formamidocarbamoyl)-1,2-oxazole-3-carboxylate
PubChem CID146220636
Molecular FormulaC8H9N3O5
Molecular Weight227.18 g/mol
Exact Mass227.05
IUPAC Nameethyl 5-(formamidocarbamoyl)-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)NNC=O)on1
InChIInChI=1S/C8H9N3O5/c1-2-15-8(14)5-3-6(16-11-5)7(13)10-9-4-12/h3-4H,2H2,1H3,(H,9,12)(H,10,13)
InChIKeyTXKPJKPYGAPCDE-UHFFFAOYSA-N
XLogP-0.76
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 10850587
CID 63587192
CID 63587192
CID 68802426
CID 68802426
CID 70980010
CID 70980010
CID 75481011
CID 75481011
CID 146230122
CID 146230122
CID 172225853
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CID 55213015
CID 55213015

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(formamidocarbamoyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-(formamidocarbamoyl)-1,2-oxazole-3-carboxylate (CID 146220636) is ethyl 5-(formamidocarbamoyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(formamidocarbamoyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-(formamidocarbamoyl)-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(C(=O)NNC=O)on1.
What is the InChIKey of ethyl 5-(formamidocarbamoyl)-1,2-oxazole-3-carboxylate?
The InChIKey is TXKPJKPYGAPCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O5/c1-2-15-8(14)5-3-6(16-11-5)7(13)10-9-4-12/h3-4H,2H2,1H3,(H,9,12)(H,10,13).
What are the key properties of ethyl 5-(formamidocarbamoyl)-1,2-oxazole-3-carboxylate?
ethyl 5-(formamidocarbamoyl)-1,2-oxazole-3-carboxylate has a molecular weight of 227.18 g/mol, XLogP of -0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(formamidocarbamoyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 146220636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).