(1S,4R)-2-(2-fluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[2.2.1]heptane

C13H24FNO — CID 171590818

IUPAC(1S,4R)-2-(2-fluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)OCC1[C@@H]2CC[C@@H](C2)N1CCF
InChIInChI=1S/C13H24FNO/c1-13(2,3)16-9-12-10-4-5-11(8-10)15(12)7-6-14/h10-12H,4-9H2,1-3H3/t10-,11+,12?/m1/s1
InChIKeyMPVIFNRFAMLGCA-UBNQGINQSA-N
MW229.34 g/mol
LogP2.62
Rot. Bonds4

About (1S,4R)-2-(2-fluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[2.2.1]heptane

(1S,4R)-2-(2-fluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 171590818) has the molecular formula C13H24FNO and a molecular weight of 229.34 g/mol. Its IUPAC name is (1S,4R)-2-(2-fluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R)-2-(2-fluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[2.2.1]heptane
PubChem CID171590818
Molecular FormulaC13H24FNO
Molecular Weight229.34 g/mol
Exact Mass229.18
IUPAC Name(1S,4R)-2-(2-fluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[2.2.1]heptane
SMILESCC(C)(C)OCC1[C@@H]2CC[C@@H](C2)N1CCF
InChIInChI=1S/C13H24FNO/c1-13(2,3)16-9-12-10-4-5-11(8-10)15(12)7-6-14/h10-12H,4-9H2,1-3H3/t10-,11+,12?/m1/s1
InChIKeyMPVIFNRFAMLGCA-UBNQGINQSA-N
XLogP2.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,4R)-2-(2-fluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(1S,3R,5S)-2-(2,2-difluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[3.1.0]hexane
CID 140929478
((1S,3R,4R)-2-(2-Fluoroethyl)-2-azabicyclo[2.2.1]heptan-3-yl)methanol
CID 154644167
[(3R,4R)-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 154984387
[(1S,4R)-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 154990503
[(1S,3R,4S)-2-(2-fluoroethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 155233333
[2-(2-Fluoroethyl)-2-azabicyclo[2.2.1]heptan-3-yl]methanol
CID 168880967
(2S)-6-fluoro-3,6-dimethyl-2-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane
CID 170385886
(2S)-6,6-difluoro-3-methyl-2-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane
CID 170389758
(4R)-2-(2-fluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[2.2.1]heptane
CID 171590851
2-(2-Fluoroethyl)-3-(propan-2-yloxymethyl)-2-azabicyclo[2.2.1]heptane
CID 177126340
((1S,3S,4R)-2-(2-Fluoroethyl)-2-azabicyclo[2.2.1]heptan-3-yl)methanol
CID 168446344
2-(2-Fluoroethyl)-3-(methoxymethyl)-2-azabicyclo[2.2.1]heptane
CID 168881022

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-(2-fluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R)-2-(2-fluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[2.2.1]heptane (CID 171590818) is (1S,4R)-2-(2-fluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R)-2-(2-fluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R)-2-(2-fluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[2.2.1]heptane is CC(C)(C)OCC1[C@@H]2CC[C@@H](C2)N1CCF.
What is the InChIKey of (1S,4R)-2-(2-fluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is MPVIFNRFAMLGCA-UBNQGINQSA-N. The full InChI is InChI=1S/C13H24FNO/c1-13(2,3)16-9-12-10-4-5-11(8-10)15(12)7-6-14/h10-12H,4-9H2,1-3H3/t10-,11+,12?/m1/s1.
What are the key properties of (1S,4R)-2-(2-fluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[2.2.1]heptane?
(1S,4R)-2-(2-fluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 229.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-(2-fluoroethyl)-3-[(2-methylpropan-2-yl)oxymethyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 171590818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).