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

C13H21N3O2 — CID 79087498

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-ethylpyrazol-3-yl)methanol
SMILESCCn1nccc1C(O)C1CN2CCCC2CO1
InChIInChI=1S/C13H21N3O2/c1-2-16-11(5-6-14-16)13(17)12-8-15-7-3-4-10(15)9-18-12/h5-6,10,12-13,17H,2-4,7-9H2,1H3
InChIKeySCDXHUZQIUEXSC-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.80
Rot. Bonds3

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

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-ethylpyrazol-3-yl)methanol (PubChem CID 79087498) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-ethylpyrazol-3-yl)methanol.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-ethylpyrazol-3-yl)methanol
PubChem CID79087498
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-ethylpyrazol-3-yl)methanol
SMILESCCn1nccc1C(O)C1CN2CCCC2CO1
InChIInChI=1S/C13H21N3O2/c1-2-16-11(5-6-14-16)13(17)12-8-15-7-3-4-10(15)9-18-12/h5-6,10,12-13,17H,2-4,7-9H2,1H3
InChIKeySCDXHUZQIUEXSC-UHFFFAOYSA-N
XLogP0.80
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 ≤ 50.80
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-ethylpyrazol-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-ethylpyrazol-3-yl)methanol (CID 79087498) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-ethylpyrazol-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-ethylpyrazol-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-ethylpyrazol-3-yl)methanol is CCn1nccc1C(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-ethylpyrazol-3-yl)methanol?
The InChIKey is SCDXHUZQIUEXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-16-11(5-6-14-16)13(17)12-8-15-7-3-4-10(15)9-18-12/h5-6,10,12-13,17H,2-4,7-9H2,1H3.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-ethylpyrazol-3-yl)methanol?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-ethylpyrazol-3-yl)methanol has a molecular weight of 251.33 g/mol, XLogP of 0.80, 3 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-ethylpyrazol-3-yl)methanol is sourced from PubChem (CID 79087498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).