3-O-ethyl 3a-O-methyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate

C17H19NO5 — CID 101458454

IUPAC3-O-ethyl 3a-O-methyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)ON2CCCC12C(=O)OC
InChIInChI=1S/C17H19NO5/c1-3-22-15(19)13-14(12-8-5-4-6-9-12)23-18-11-7-10-17(13,18)16(20)21-2/h4-6,8-9H,3,7,10-11H2,1-2H3
InChIKeyCYIPNAKLJXLADZ-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.91
Rot. Bonds4

About 3-O-ethyl 3a-O-methyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate

3-O-ethyl 3a-O-methyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate (PubChem CID 101458454) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-O-ethyl 3a-O-methyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 3a-O-methyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate
PubChem CID101458454
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name3-O-ethyl 3a-O-methyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)ON2CCCC12C(=O)OC
InChIInChI=1S/C17H19NO5/c1-3-22-15(19)13-14(12-8-5-4-6-9-12)23-18-11-7-10-17(13,18)16(20)21-2/h4-6,8-9H,3,7,10-11H2,1-2H3
InChIKeyCYIPNAKLJXLADZ-UHFFFAOYSA-N
XLogP1.91
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 3a-O-methyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate?
The IUPAC name of 3-O-ethyl 3a-O-methyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate (CID 101458454) is 3-O-ethyl 3a-O-methyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 3a-O-methyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate?
The canonical SMILES for 3-O-ethyl 3a-O-methyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate is CCOC(=O)C1=C(c2ccccc2)ON2CCCC12C(=O)OC.
What is the InChIKey of 3-O-ethyl 3a-O-methyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate?
The InChIKey is CYIPNAKLJXLADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-3-22-15(19)13-14(12-8-5-4-6-9-12)23-18-11-7-10-17(13,18)16(20)21-2/h4-6,8-9H,3,7,10-11H2,1-2H3.
What are the key properties of 3-O-ethyl 3a-O-methyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate?
3-O-ethyl 3a-O-methyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate has a molecular weight of 317.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 3a-O-methyl 2-phenyl-5,6-dihydro-4H-pyrrolo[1,2-b][1,2]oxazole-3,3a-dicarboxylate is sourced from PubChem (CID 101458454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).