[1-(4-cyano-2,6-difluorophenyl)piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H23F2N3O3 — CID 24856419

IUPAC[1-(4-cyano-2,6-difluorophenyl)piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESN#Cc1cc(F)c(N2CCCC(OC(=O)N3C4CCC3CC(O)C4)C2)c(F)c1
InChIInChI=1S/C20H23F2N3O3/c21-17-6-12(10-23)7-18(22)19(17)24-5-1-2-16(11-24)28-20(27)25-13-3-4-14(25)9-15(26)8-13/h6-7,13-16,26H,1-5,8-9,11H2
InChIKeyDDPVDLUSVIUNAN-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.93
Rot. Bonds2

About [1-(4-cyano-2,6-difluorophenyl)piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

[1-(4-cyano-2,6-difluorophenyl)piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 24856419) has the molecular formula C20H23F2N3O3 and a molecular weight of 391.42 g/mol. Its IUPAC name is [1-(4-cyano-2,6-difluorophenyl)piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name[1-(4-cyano-2,6-difluorophenyl)piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID24856419
Molecular FormulaC20H23F2N3O3
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name[1-(4-cyano-2,6-difluorophenyl)piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESN#Cc1cc(F)c(N2CCCC(OC(=O)N3C4CCC3CC(O)C4)C2)c(F)c1
InChIInChI=1S/C20H23F2N3O3/c21-17-6-12(10-23)7-18(22)19(17)24-5-1-2-16(11-24)28-20(27)25-13-3-4-14(25)9-15(26)8-13/h6-7,13-16,26H,1-5,8-9,11H2
InChIKeyDDPVDLUSVIUNAN-UHFFFAOYSA-N
XLogP2.93
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-cyano-2,6-difluorophenyl)piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of [1-(4-cyano-2,6-difluorophenyl)piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 24856419) is [1-(4-cyano-2,6-difluorophenyl)piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for [1-(4-cyano-2,6-difluorophenyl)piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for [1-(4-cyano-2,6-difluorophenyl)piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is N#Cc1cc(F)c(N2CCCC(OC(=O)N3C4CCC3CC(O)C4)C2)c(F)c1.
What is the InChIKey of [1-(4-cyano-2,6-difluorophenyl)piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DDPVDLUSVIUNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O3/c21-17-6-12(10-23)7-18(22)19(17)24-5-1-2-16(11-24)28-20(27)25-13-3-4-14(25)9-15(26)8-13/h6-7,13-16,26H,1-5,8-9,11H2.
What are the key properties of [1-(4-cyano-2,6-difluorophenyl)piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
[1-(4-cyano-2,6-difluorophenyl)piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyano-2,6-difluorophenyl)piperidin-3-yl] 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 24856419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).