ethyl 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate

C14H21N3O4 — CID 79482118

IUPACethyl 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)c1nc(C2CN3CCCC3CO2)no1
InChIInChI=1S/C14H21N3O4/c1-3-19-14(18)9(2)13-15-12(16-21-13)11-7-17-6-4-5-10(17)8-20-11/h9-11H,3-8H2,1-2H3
InChIKeyBRRHIUWYHLWVKN-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.27
Rot. Bonds4

About ethyl 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate

ethyl 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate (PubChem CID 79482118) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is ethyl 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate
PubChem CID79482118
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nameethyl 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate
SMILESCCOC(=O)C(C)c1nc(C2CN3CCCC3CO2)no1
InChIInChI=1S/C14H21N3O4/c1-3-19-14(18)9(2)13-15-12(16-21-13)11-7-17-6-4-5-10(17)8-20-11/h9-11H,3-8H2,1-2H3
InChIKeyBRRHIUWYHLWVKN-UHFFFAOYSA-N
XLogP1.27
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The IUPAC name of ethyl 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate (CID 79482118) is ethyl 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate.
What is the SMILES notation for ethyl 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The canonical SMILES for ethyl 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate is CCOC(=O)C(C)c1nc(C2CN3CCCC3CO2)no1.
What is the InChIKey of ethyl 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate?
The InChIKey is BRRHIUWYHLWVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-3-19-14(18)9(2)13-15-12(16-21-13)11-7-17-6-4-5-10(17)8-20-11/h9-11H,3-8H2,1-2H3.
What are the key properties of ethyl 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate?
ethyl 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate has a molecular weight of 295.34 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate is sourced from PubChem (CID 79482118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).