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

C16H27N3O2 — CID 79094374

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol
SMILESCCC(C)n1ccc(CC(O)C2CN3CCCC3CO2)n1
InChIInChI=1S/C16H27N3O2/c1-3-12(2)19-8-6-13(17-19)9-15(20)16-10-18-7-4-5-14(18)11-21-16/h6,8,12,14-16,20H,3-5,7,9-11H2,1-2H3
InChIKeyRHLDXKYNAWIRBY-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.62
Rot. Bonds5

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

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol (PubChem CID 79094374) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 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-butan-2-ylpyrazol-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-butan-2-ylpyrazol-3-yl)ethanol
PubChem CID79094374
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol
SMILESCCC(C)n1ccc(CC(O)C2CN3CCCC3CO2)n1
InChIInChI=1S/C16H27N3O2/c1-3-12(2)19-8-6-13(17-19)9-15(20)16-10-18-7-4-5-14(18)11-21-16/h6,8,12,14-16,20H,3-5,7,9-11H2,1-2H3
InChIKeyRHLDXKYNAWIRBY-UHFFFAOYSA-N
XLogP1.62
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol with MolForge

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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-butan-2-ylpyrazol-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-butan-2-ylpyrazol-3-yl)ethanol (CID 79094374) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-butan-2-ylpyrazol-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-butan-2-ylpyrazol-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-butan-2-ylpyrazol-3-yl)ethanol is CCC(C)n1ccc(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-butan-2-ylpyrazol-3-yl)ethanol?
The InChIKey is RHLDXKYNAWIRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-3-12(2)19-8-6-13(17-19)9-15(20)16-10-18-7-4-5-14(18)11-21-16/h6,8,12,14-16,20H,3-5,7,9-11H2,1-2H3.
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-butan-2-ylpyrazol-3-yl)ethanol?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-butan-2-ylpyrazol-3-yl)ethanol has a molecular weight of 293.41 g/mol, XLogP of 1.62, 5 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-butan-2-ylpyrazol-3-yl)ethanol is sourced from PubChem (CID 79094374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).