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

C13H21N3O2 — CID 82869889

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-methylpyrazol-3-yl)ethanol
SMILESCn1ccc(CC(O)C2CN3CCCC3CO2)n1
InChIInChI=1S/C13H21N3O2/c1-15-6-4-10(14-15)7-12(17)13-8-16-5-2-3-11(16)9-18-13/h4,6,11-13,17H,2-3,5,7-9H2,1H3
InChIKeyVTFZCEJIVYBSOX-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.19
Rot. Bonds3

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

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-methylpyrazol-3-yl)ethanol (PubChem CID 82869889) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-methylpyrazol-3-yl)ethanol.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-methylpyrazol-3-yl)ethanol
PubChem CID82869889
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-methylpyrazol-3-yl)ethanol
SMILESCn1ccc(CC(O)C2CN3CCCC3CO2)n1
InChIInChI=1S/C13H21N3O2/c1-15-6-4-10(14-15)7-12(17)13-8-16-5-2-3-11(16)9-18-13/h4,6,11-13,17H,2-3,5,7-9H2,1H3
InChIKeyVTFZCEJIVYBSOX-UHFFFAOYSA-N
XLogP0.19
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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)-2-(1-methylpyrazol-3-yl)ethanol?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-methylpyrazol-3-yl)ethanol (CID 82869889) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-methylpyrazol-3-yl)ethanol.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-methylpyrazol-3-yl)ethanol?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-methylpyrazol-3-yl)ethanol is Cn1ccc(CC(O)C2CN3CCCC3CO2)n1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-methylpyrazol-3-yl)ethanol?
The InChIKey is VTFZCEJIVYBSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-15-6-4-10(14-15)7-12(17)13-8-16-5-2-3-11(16)9-18-13/h4,6,11-13,17H,2-3,5,7-9H2,1H3.
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-methylpyrazol-3-yl)ethanol?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-methylpyrazol-3-yl)ethanol has a molecular weight of 251.33 g/mol, XLogP of 0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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)-2-(1-methylpyrazol-3-yl)ethanol is sourced from PubChem (CID 82869889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).