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

C12H22FNO — CID 157236383

IUPAC(1R,5S)-3-(1-fluoroethyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane
SMILESCC(F)N1C[C@@H]2C(COC(C)(C)C)[C@@H]2C1
InChIInChI=1S/C12H22FNO/c1-8(13)14-5-9-10(6-14)11(9)7-15-12(2,3)4/h8-11H,5-7H2,1-4H3/t8?,9-,10+,11?
InChIKeyKNSFTYBJJINFIA-GGWWSXTCSA-N
MW215.31 g/mol
LogP2.29
Rot. Bonds3

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

(1R,5S)-3-(1-fluoroethyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 157236383) has the molecular formula C12H22FNO and a molecular weight of 215.31 g/mol. Its IUPAC name is (1R,5S)-3-(1-fluoroethyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1R,5S)-3-(1-fluoroethyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane
PubChem CID157236383
Molecular FormulaC12H22FNO
Molecular Weight215.31 g/mol
Exact Mass215.17
IUPAC Name(1R,5S)-3-(1-fluoroethyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane
SMILESCC(F)N1C[C@@H]2C(COC(C)(C)C)[C@@H]2C1
InChIInChI=1S/C12H22FNO/c1-8(13)14-5-9-10(6-14)11(9)7-15-12(2,3)4/h8-11H,5-7H2,1-4H3/t8?,9-,10+,11?
InChIKeyKNSFTYBJJINFIA-GGWWSXTCSA-N
XLogP2.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(1-fluoroethyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1R,5S)-3-(1-fluoroethyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane (CID 157236383) is (1R,5S)-3-(1-fluoroethyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1R,5S)-3-(1-fluoroethyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1R,5S)-3-(1-fluoroethyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane is CC(F)N1C[C@@H]2C(COC(C)(C)C)[C@@H]2C1.
What is the InChIKey of (1R,5S)-3-(1-fluoroethyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is KNSFTYBJJINFIA-GGWWSXTCSA-N. The full InChI is InChI=1S/C12H22FNO/c1-8(13)14-5-9-10(6-14)11(9)7-15-12(2,3)4/h8-11H,5-7H2,1-4H3/t8?,9-,10+,11?.
What are the key properties of (1R,5S)-3-(1-fluoroethyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane?
(1R,5S)-3-(1-fluoroethyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 215.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(1-fluoroethyl)-6-[(2-methylpropan-2-yl)oxymethyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 157236383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).