(1S,5R)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octane

C20H29FN2 — CID 163596396

IUPAC(1S,5R)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octane
SMILESFc1cccc(C2(CCN3[C@@H]4CCC[C@H]3CC4)CCNCC2)c1
InChIInChI=1S/C20H29FN2/c21-17-4-1-3-16(15-17)20(9-12-22-13-10-20)11-14-23-18-5-2-6-19(23)8-7-18/h1,3-4,15,18-19,22H,2,5-14H2/t18-,19+
InChIKeyGTUMMHRRFPZOAC-KDURUIRLSA-N
MW316.46 g/mol
LogP3.85
Rot. Bonds4

About (1S,5R)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octane

(1S,5R)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octane (PubChem CID 163596396) has the molecular formula C20H29FN2 and a molecular weight of 316.46 g/mol. Its IUPAC name is (1S,5R)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octane
PubChem CID163596396
Molecular FormulaC20H29FN2
Molecular Weight316.46 g/mol
Exact Mass316.23
IUPAC Name(1S,5R)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octane
SMILESFc1cccc(C2(CCN3[C@@H]4CCC[C@H]3CC4)CCNCC2)c1
InChIInChI=1S/C20H29FN2/c21-17-4-1-3-16(15-17)20(9-12-22-13-10-20)11-14-23-18-5-2-6-19(23)8-7-18/h1,3-4,15,18-19,22H,2,5-14H2/t18-,19+
InChIKeyGTUMMHRRFPZOAC-KDURUIRLSA-N
XLogP3.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octane (CID 163596396) is (1S,5R)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octane is Fc1cccc(C2(CCN3[C@@H]4CCC[C@H]3CC4)CCNCC2)c1.
What is the InChIKey of (1S,5R)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is GTUMMHRRFPZOAC-KDURUIRLSA-N. The full InChI is InChI=1S/C20H29FN2/c21-17-4-1-3-16(15-17)20(9-12-22-13-10-20)11-14-23-18-5-2-6-19(23)8-7-18/h1,3-4,15,18-19,22H,2,5-14H2/t18-,19+.
What are the key properties of (1S,5R)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octane?
(1S,5R)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 316.46 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[2-[4-(3-fluorophenyl)piperidin-4-yl]ethyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 163596396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).