ethyl 5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate

C15H17NO4 — CID 500385

IUPACethyl 5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)C1CC2COC(c3ccccc3)N2C1=O
InChIInChI=1S/C15H17NO4/c1-2-19-15(18)12-8-11-9-20-14(16(11)13(12)17)10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3
InChIKeyVOCWBPFZTXBBAT-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.50
Rot. Bonds3

About ethyl 5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate

ethyl 5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate (PubChem CID 500385) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is ethyl 5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
PubChem CID500385
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nameethyl 5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)C1CC2COC(c3ccccc3)N2C1=O
InChIInChI=1S/C15H17NO4/c1-2-19-15(18)12-8-11-9-20-14(16(11)13(12)17)10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3
InChIKeyVOCWBPFZTXBBAT-UHFFFAOYSA-N
XLogP1.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The IUPAC name of ethyl 5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate (CID 500385) is ethyl 5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate.
What is the SMILES notation for ethyl 5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The canonical SMILES for ethyl 5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate is CCOC(=O)C1CC2COC(c3ccccc3)N2C1=O.
What is the InChIKey of ethyl 5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The InChIKey is VOCWBPFZTXBBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-2-19-15(18)12-8-11-9-20-14(16(11)13(12)17)10-6-4-3-5-7-10/h3-7,11-12,14H,2,8-9H2,1H3.
What are the key properties of ethyl 5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
ethyl 5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 500385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).