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

C12H19N3O2 — CID 79086723

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-methylpyrazol-3-yl)methanol
SMILESCn1nccc1C(O)C1CN2CCCC2CO1
InChIInChI=1S/C12H19N3O2/c1-14-10(4-5-13-14)12(16)11-7-15-6-2-3-9(15)8-17-11/h4-5,9,11-12,16H,2-3,6-8H2,1H3
InChIKeyVLWLSENYFHQQEB-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.32
Rot. Bonds2

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

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-methylpyrazol-3-yl)methanol (PubChem CID 79086723) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-methylpyrazol-3-yl)methanol.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-methylpyrazol-3-yl)methanol
PubChem CID79086723
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-methylpyrazol-3-yl)methanol
SMILESCn1nccc1C(O)C1CN2CCCC2CO1
InChIInChI=1S/C12H19N3O2/c1-14-10(4-5-13-14)12(16)11-7-15-6-2-3-9(15)8-17-11/h4-5,9,11-12,16H,2-3,6-8H2,1H3
InChIKeyVLWLSENYFHQQEB-UHFFFAOYSA-N
XLogP0.32
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-methylpyrazol-3-yl)methanol?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-methylpyrazol-3-yl)methanol (CID 79086723) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-methylpyrazol-3-yl)methanol.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-methylpyrazol-3-yl)methanol?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-methylpyrazol-3-yl)methanol is Cn1nccc1C(O)C1CN2CCCC2CO1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-methylpyrazol-3-yl)methanol?
The InChIKey is VLWLSENYFHQQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-14-10(4-5-13-14)12(16)11-7-15-6-2-3-9(15)8-17-11/h4-5,9,11-12,16H,2-3,6-8H2,1H3.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-methylpyrazol-3-yl)methanol?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-methylpyrazol-3-yl)methanol has a molecular weight of 237.30 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-methylpyrazol-3-yl)methanol is sourced from PubChem (CID 79086723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).