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

C16H22FNO2 — CID 114347516

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-fluoro-2-methylphenyl)ethanol
SMILESCc1cc(F)ccc1CC(O)C1CN2CCCC2CO1
InChIInChI=1S/C16H22FNO2/c1-11-7-13(17)5-4-12(11)8-15(19)16-9-18-6-2-3-14(18)10-20-16/h4-5,7,14-16,19H,2-3,6,8-10H2,1H3
InChIKeyJMLNGWMGZIABOW-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.90
Rot. Bonds3

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

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-fluoro-2-methylphenyl)ethanol (PubChem CID 114347516) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 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-(4-fluoro-2-methylphenyl)ethanol.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-fluoro-2-methylphenyl)ethanol
PubChem CID114347516
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-fluoro-2-methylphenyl)ethanol
SMILESCc1cc(F)ccc1CC(O)C1CN2CCCC2CO1
InChIInChI=1S/C16H22FNO2/c1-11-7-13(17)5-4-12(11)8-15(19)16-9-18-6-2-3-14(18)10-20-16/h4-5,7,14-16,19H,2-3,6,8-10H2,1H3
InChIKeyJMLNGWMGZIABOW-UHFFFAOYSA-N
XLogP1.90
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-fluoro-2-methylphenyl)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-(4-fluoro-2-methylphenyl)ethanol?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-fluoro-2-methylphenyl)ethanol (CID 114347516) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-fluoro-2-methylphenyl)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-(4-fluoro-2-methylphenyl)ethanol?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-fluoro-2-methylphenyl)ethanol is Cc1cc(F)ccc1CC(O)C1CN2CCCC2CO1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-fluoro-2-methylphenyl)ethanol?
The InChIKey is JMLNGWMGZIABOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-11-7-13(17)5-4-12(11)8-15(19)16-9-18-6-2-3-14(18)10-20-16/h4-5,7,14-16,19H,2-3,6,8-10H2,1H3.
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-(4-fluoro-2-methylphenyl)ethanol?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(4-fluoro-2-methylphenyl)ethanol has a molecular weight of 279.36 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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-(4-fluoro-2-methylphenyl)ethanol is sourced from PubChem (CID 114347516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).