(1R,5S)-3-(2-fluoropropyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane

C13H24FNO — CID 157236384

IUPAC(1R,5S)-3-(2-fluoropropyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane
SMILESCC(F)CN1C[C@@H]2C(COC(C)(C)C)[C@@H]2C1
InChIInChI=1S/C13H24FNO/c1-9(14)5-15-6-10-11(7-15)12(10)8-16-13(2,3)4/h9-12H,5-8H2,1-4H3/t9?,10-,11+,12?
InChIKeySSRSKIPOTRCYAB-WSVSKBAQSA-N
MW229.34 g/mol
LogP2.34
Rot. Bonds4

About (1R,5S)-3-(2-fluoropropyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane

(1R,5S)-3-(2-fluoropropyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 157236384) has the molecular formula C13H24FNO and a molecular weight of 229.34 g/mol. Its IUPAC name is (1R,5S)-3-(2-fluoropropyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-3-(2-fluoropropyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane
PubChem CID157236384
Molecular FormulaC13H24FNO
Molecular Weight229.34 g/mol
Exact Mass229.18
IUPAC Name(1R,5S)-3-(2-fluoropropyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane
SMILESCC(F)CN1C[C@@H]2C(COC(C)(C)C)[C@@H]2C1
InChIInChI=1S/C13H24FNO/c1-9(14)5-15-6-10-11(7-15)12(10)8-16-13(2,3)4/h9-12H,5-8H2,1-4H3/t9?,10-,11+,12?
InChIKeySSRSKIPOTRCYAB-WSVSKBAQSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(2-fluoropropyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-3-(2-fluoropropyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane (CID 157236384) is (1R,5S)-3-(2-fluoropropyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-3-(2-fluoropropyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-3-(2-fluoropropyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane is CC(F)CN1C[C@@H]2C(COC(C)(C)C)[C@@H]2C1.
What is the InChIKey of (1R,5S)-3-(2-fluoropropyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is SSRSKIPOTRCYAB-WSVSKBAQSA-N. The full InChI is InChI=1S/C13H24FNO/c1-9(14)5-15-6-10-11(7-15)12(10)8-16-13(2,3)4/h9-12H,5-8H2,1-4H3/t9?,10-,11+,12?.
What are the key properties of (1R,5S)-3-(2-fluoropropyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane?
(1R,5S)-3-(2-fluoropropyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 229.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(2-fluoropropyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 157236384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).