(1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-2-propyl-8-azabicyclo[3.2.1]octane

C17H24FN — CID 10491670

IUPAC(1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-2-propyl-8-azabicyclo[3.2.1]octane
SMILESCCC[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C17H24FN/c1-3-4-15-16(12-5-7-13(18)8-6-12)11-14-9-10-17(15)19(14)2/h5-8,14-17H,3-4,9-11H2,1-2H3/t14-,15-,16+,17+/m0/s1
InChIKeyRRYKNJJWPDGZLY-MWDXBVQZSA-N
MW261.38 g/mol
LogP4.19
Rot. Bonds3

About (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-2-propyl-8-azabicyclo[3.2.1]octane

(1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-2-propyl-8-azabicyclo[3.2.1]octane (PubChem CID 10491670) has the molecular formula C17H24FN and a molecular weight of 261.38 g/mol. Its IUPAC name is (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-2-propyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-2-propyl-8-azabicyclo[3.2.1]octane
PubChem CID10491670
Molecular FormulaC17H24FN
Molecular Weight261.38 g/mol
Exact Mass261.19
IUPAC Name(1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-2-propyl-8-azabicyclo[3.2.1]octane
SMILESCCC[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C17H24FN/c1-3-4-15-16(12-5-7-13(18)8-6-12)11-14-9-10-17(15)19(14)2/h5-8,14-17H,3-4,9-11H2,1-2H3/t14-,15-,16+,17+/m0/s1
InChIKeyRRYKNJJWPDGZLY-MWDXBVQZSA-N
XLogP4.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.38
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-2-propyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-2-propyl-8-azabicyclo[3.2.1]octane (CID 10491670) is (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-2-propyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-2-propyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-2-propyl-8-azabicyclo[3.2.1]octane is CCC[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-2-propyl-8-azabicyclo[3.2.1]octane?
The InChIKey is RRYKNJJWPDGZLY-MWDXBVQZSA-N. The full InChI is InChI=1S/C17H24FN/c1-3-4-15-16(12-5-7-13(18)8-6-12)11-14-9-10-17(15)19(14)2/h5-8,14-17H,3-4,9-11H2,1-2H3/t14-,15-,16+,17+/m0/s1.
What are the key properties of (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-2-propyl-8-azabicyclo[3.2.1]octane?
(1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-2-propyl-8-azabicyclo[3.2.1]octane has a molecular weight of 261.38 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,5S)-3-(4-fluorophenyl)-8-methyl-2-propyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10491670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).