1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-3-ylpropan-1-one

C14H19NO2S — CID 79077427

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)C1CN2CCCC2CO1
InChIInChI=1S/C14H19NO2S/c16-13(4-3-11-5-7-18-10-11)14-8-15-6-1-2-12(15)9-17-14/h5,7,10,12,14H,1-4,6,8-9H2
InChIKeyDGZXUXNAVUVWGG-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.11
Rot. Bonds4

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-3-ylpropan-1-one

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-3-ylpropan-1-one (PubChem CID 79077427) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-3-ylpropan-1-one
PubChem CID79077427
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)C1CN2CCCC2CO1
InChIInChI=1S/C14H19NO2S/c16-13(4-3-11-5-7-18-10-11)14-8-15-6-1-2-12(15)9-17-14/h5,7,10,12,14H,1-4,6,8-9H2
InChIKeyDGZXUXNAVUVWGG-UHFFFAOYSA-N
XLogP2.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-3-ylpropan-1-one (CID 79077427) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-3-ylpropan-1-one is O=C(CCc1ccsc1)C1CN2CCCC2CO1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-3-ylpropan-1-one?
The InChIKey is DGZXUXNAVUVWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c16-13(4-3-11-5-7-18-10-11)14-8-15-6-1-2-12(15)9-17-14/h5,7,10,12,14H,1-4,6,8-9H2.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-3-ylpropan-1-one?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-3-ylpropan-1-one has a molecular weight of 265.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 79077427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).