ethyl 5-oxo-3-phenyl-7a-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

C18H23NO4 — CID 69408578

IUPACethyl 5-oxo-3-phenyl-7a-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)C1CC2(C(C)C)COC(c3ccccc3)N2C1=O
InChIInChI=1S/C18H23NO4/c1-4-22-17(21)14-10-18(12(2)3)11-23-16(19(18)15(14)20)13-8-6-5-7-9-13/h5-9,12,14,16H,4,10-11H2,1-3H3
InChIKeyJGJHZYXGDXAUBA-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.52
Rot. Bonds4

About ethyl 5-oxo-3-phenyl-7a-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate

ethyl 5-oxo-3-phenyl-7a-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (PubChem CID 69408578) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl 5-oxo-3-phenyl-7a-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-3-phenyl-7a-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
PubChem CID69408578
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nameethyl 5-oxo-3-phenyl-7a-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate
SMILESCCOC(=O)C1CC2(C(C)C)COC(c3ccccc3)N2C1=O
InChIInChI=1S/C18H23NO4/c1-4-22-17(21)14-10-18(12(2)3)11-23-16(19(18)15(14)20)13-8-6-5-7-9-13/h5-9,12,14,16H,4,10-11H2,1-3H3
InChIKeyJGJHZYXGDXAUBA-UHFFFAOYSA-N
XLogP2.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.52
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-7a-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The IUPAC name of ethyl 5-oxo-3-phenyl-7a-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate (CID 69408578) is ethyl 5-oxo-3-phenyl-7a-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate.
What is the SMILES notation for ethyl 5-oxo-3-phenyl-7a-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The canonical SMILES for ethyl 5-oxo-3-phenyl-7a-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is CCOC(=O)C1CC2(C(C)C)COC(c3ccccc3)N2C1=O.
What is the InChIKey of ethyl 5-oxo-3-phenyl-7a-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
The InChIKey is JGJHZYXGDXAUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-4-22-17(21)14-10-18(12(2)3)11-23-16(19(18)15(14)20)13-8-6-5-7-9-13/h5-9,12,14,16H,4,10-11H2,1-3H3.
What are the key properties of ethyl 5-oxo-3-phenyl-7a-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate?
ethyl 5-oxo-3-phenyl-7a-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 2.52, 4 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-7a-propan-2-yl-1,3,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-6-carboxylate is sourced from PubChem (CID 69408578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).