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

C14H18FNO2 — CID 79086632

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluorophenyl)methanol
SMILESOC(c1ccccc1F)C1CN2CCCC2CO1
InChIInChI=1S/C14H18FNO2/c15-12-6-2-1-5-11(12)14(17)13-8-16-7-3-4-10(16)9-18-13/h1-2,5-6,10,13-14,17H,3-4,7-9H2
InChIKeyBLMSEZSYLWYSLG-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.72
Rot. Bonds2

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

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluorophenyl)methanol (PubChem CID 79086632) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluorophenyl)methanol.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluorophenyl)methanol
PubChem CID79086632
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluorophenyl)methanol
SMILESOC(c1ccccc1F)C1CN2CCCC2CO1
InChIInChI=1S/C14H18FNO2/c15-12-6-2-1-5-11(12)14(17)13-8-16-7-3-4-10(16)9-18-13/h1-2,5-6,10,13-14,17H,3-4,7-9H2
InChIKeyBLMSEZSYLWYSLG-UHFFFAOYSA-N
XLogP1.72
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-fluorophenyl)methanol?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluorophenyl)methanol (CID 79086632) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluorophenyl)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-fluorophenyl)methanol?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluorophenyl)methanol is OC(c1ccccc1F)C1CN2CCCC2CO1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluorophenyl)methanol?
The InChIKey is BLMSEZSYLWYSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c15-12-6-2-1-5-11(12)14(17)13-8-16-7-3-4-10(16)9-18-13/h1-2,5-6,10,13-14,17H,3-4,7-9H2.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluorophenyl)methanol?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluorophenyl)methanol has a molecular weight of 251.30 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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-fluorophenyl)methanol is sourced from PubChem (CID 79086632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).