ethyl 3-oxo-7a-phenylmethoxy-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazole-2-carboxylate

C16H19NO5 — CID 101230856

IUPACethyl 3-oxo-7a-phenylmethoxy-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazole-2-carboxylate
SMILESCCOC(=O)C1OC2(OCc3ccccc3)CCCN2C1=O
InChIInChI=1S/C16H19NO5/c1-2-20-15(19)13-14(18)17-10-6-9-16(17,22-13)21-11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3
InChIKeyYGYRWHCAVRTNCF-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.44
Rot. Bonds5

About ethyl 3-oxo-7a-phenylmethoxy-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazole-2-carboxylate

ethyl 3-oxo-7a-phenylmethoxy-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazole-2-carboxylate (PubChem CID 101230856) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is ethyl 3-oxo-7a-phenylmethoxy-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-oxo-7a-phenylmethoxy-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazole-2-carboxylate
PubChem CID101230856
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Nameethyl 3-oxo-7a-phenylmethoxy-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazole-2-carboxylate
SMILESCCOC(=O)C1OC2(OCc3ccccc3)CCCN2C1=O
InChIInChI=1S/C16H19NO5/c1-2-20-15(19)13-14(18)17-10-6-9-16(17,22-13)21-11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3
InChIKeyYGYRWHCAVRTNCF-UHFFFAOYSA-N
XLogP1.44
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-7a-phenylmethoxy-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazole-2-carboxylate?
The IUPAC name of ethyl 3-oxo-7a-phenylmethoxy-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazole-2-carboxylate (CID 101230856) is ethyl 3-oxo-7a-phenylmethoxy-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazole-2-carboxylate.
What is the SMILES notation for ethyl 3-oxo-7a-phenylmethoxy-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazole-2-carboxylate?
The canonical SMILES for ethyl 3-oxo-7a-phenylmethoxy-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazole-2-carboxylate is CCOC(=O)C1OC2(OCc3ccccc3)CCCN2C1=O.
What is the InChIKey of ethyl 3-oxo-7a-phenylmethoxy-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazole-2-carboxylate?
The InChIKey is YGYRWHCAVRTNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO5/c1-2-20-15(19)13-14(18)17-10-6-9-16(17,22-13)21-11-12-7-4-3-5-8-12/h3-5,7-8,13H,2,6,9-11H2,1H3.
What are the key properties of ethyl 3-oxo-7a-phenylmethoxy-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazole-2-carboxylate?
ethyl 3-oxo-7a-phenylmethoxy-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazole-2-carboxylate has a molecular weight of 305.33 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-7a-phenylmethoxy-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazole-2-carboxylate is sourced from PubChem (CID 101230856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).