[1-(2,4-difluorophenyl)piperidin-3-yl] 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H26F2N2O3 — CID 24856507

IUPAC[1-(2,4-difluorophenyl)piperidin-3-yl] 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OC1CCCN(c2ccc(F)cc2F)C1)N1C2CCCC1CC(O)C2
InChIInChI=1S/C20H26F2N2O3/c21-13-6-7-19(18(22)9-13)23-8-2-5-17(12-23)27-20(26)24-14-3-1-4-15(24)11-16(25)10-14/h6-7,9,14-17,25H,1-5,8,10-12H2
InChIKeyCSXMEJCBSICOOK-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.45
Rot. Bonds2

About [1-(2,4-difluorophenyl)piperidin-3-yl] 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

[1-(2,4-difluorophenyl)piperidin-3-yl] 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 24856507) has the molecular formula C20H26F2N2O3 and a molecular weight of 380.44 g/mol. Its IUPAC name is [1-(2,4-difluorophenyl)piperidin-3-yl] 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Name[1-(2,4-difluorophenyl)piperidin-3-yl] 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID24856507
Molecular FormulaC20H26F2N2O3
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Name[1-(2,4-difluorophenyl)piperidin-3-yl] 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OC1CCCN(c2ccc(F)cc2F)C1)N1C2CCCC1CC(O)C2
InChIInChI=1S/C20H26F2N2O3/c21-13-6-7-19(18(22)9-13)23-8-2-5-17(12-23)27-20(26)24-14-3-1-4-15(24)11-16(25)10-14/h6-7,9,14-17,25H,1-5,8,10-12H2
InChIKeyCSXMEJCBSICOOK-UHFFFAOYSA-N
XLogP3.45
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2,4-difluorophenyl)piperidin-3-yl] 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of [1-(2,4-difluorophenyl)piperidin-3-yl] 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 24856507) is [1-(2,4-difluorophenyl)piperidin-3-yl] 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for [1-(2,4-difluorophenyl)piperidin-3-yl] 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for [1-(2,4-difluorophenyl)piperidin-3-yl] 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(OC1CCCN(c2ccc(F)cc2F)C1)N1C2CCCC1CC(O)C2.
What is the InChIKey of [1-(2,4-difluorophenyl)piperidin-3-yl] 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is CSXMEJCBSICOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N2O3/c21-13-6-7-19(18(22)9-13)23-8-2-5-17(12-23)27-20(26)24-14-3-1-4-15(24)11-16(25)10-14/h6-7,9,14-17,25H,1-5,8,10-12H2.
What are the key properties of [1-(2,4-difluorophenyl)piperidin-3-yl] 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
[1-(2,4-difluorophenyl)piperidin-3-yl] 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-difluorophenyl)piperidin-3-yl] 3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 24856507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).