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

C14H21NO2S — CID 79087408

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-3-ylpropan-1-ol
SMILESOC(CCc1ccsc1)C1CN2CCCC2CO1
InChIInChI=1S/C14H21NO2S/c16-13(4-3-11-5-7-18-10-11)14-8-15-6-1-2-12(15)9-17-14/h5,7,10,12-14,16H,1-4,6,8-9H2
InChIKeyGKKAQGQGWOHWRS-UHFFFAOYSA-N
MW267.39 g/mol
LogP1.90
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-ol

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-3-ylpropan-1-ol (PubChem CID 79087408) has the molecular formula C14H21NO2S and a molecular weight of 267.39 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-ol.

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-ol
PubChem CID79087408
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-3-ylpropan-1-ol
SMILESOC(CCc1ccsc1)C1CN2CCCC2CO1
InChIInChI=1S/C14H21NO2S/c16-13(4-3-11-5-7-18-10-11)14-8-15-6-1-2-12(15)9-17-14/h5,7,10,12-14,16H,1-4,6,8-9H2
InChIKeyGKKAQGQGWOHWRS-UHFFFAOYSA-N
XLogP1.90
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
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-ol?
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-ol (CID 79087408) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-3-ylpropan-1-ol.
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-ol?
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-ol is OC(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-ol?
The InChIKey is GKKAQGQGWOHWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c16-13(4-3-11-5-7-18-10-11)14-8-15-6-1-2-12(15)9-17-14/h5,7,10,12-14,16H,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-ol?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-3-thiophen-3-ylpropan-1-ol has a molecular weight of 267.39 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 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-ol is sourced from PubChem (CID 79087408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).