1-[1-(4-amino-2-fluorophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C19H26FN3O3 — CID 69154593

IUPAC1-[1-(4-amino-2-fluorophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESNc1ccc(N2CCCC(C34CCC(CC(O)C3)N4C(=O)O)C2)c(F)c1
InChIInChI=1S/C19H26FN3O3/c20-16-8-13(21)3-4-17(16)22-7-1-2-12(11-22)19-6-5-14(9-15(24)10-19)23(19)18(25)26/h3-4,8,12,14-15,24H,1-2,5-7,9-11,21H2,(H,25,26)
InChIKeyGJSKUIPCGQYNJF-UHFFFAOYSA-N
MW363.43 g/mol
LogP2.66
Rot. Bonds2

About 1-[1-(4-amino-2-fluorophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid

1-[1-(4-amino-2-fluorophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 69154593) has the molecular formula C19H26FN3O3 and a molecular weight of 363.43 g/mol. Its IUPAC name is 1-[1-(4-amino-2-fluorophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-amino-2-fluorophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID69154593
Molecular FormulaC19H26FN3O3
Molecular Weight363.43 g/mol
Exact Mass363.20
IUPAC Name1-[1-(4-amino-2-fluorophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESNc1ccc(N2CCCC(C34CCC(CC(O)C3)N4C(=O)O)C2)c(F)c1
InChIInChI=1S/C19H26FN3O3/c20-16-8-13(21)3-4-17(16)22-7-1-2-12(11-22)19-6-5-14(9-15(24)10-19)23(19)18(25)26/h3-4,8,12,14-15,24H,1-2,5-7,9-11,21H2,(H,25,26)
InChIKeyGJSKUIPCGQYNJF-UHFFFAOYSA-N
XLogP2.66
TPSA90.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-amino-2-fluorophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 1-[1-(4-amino-2-fluorophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 69154593) is 1-[1-(4-amino-2-fluorophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 1-[1-(4-amino-2-fluorophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 1-[1-(4-amino-2-fluorophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid is Nc1ccc(N2CCCC(C34CCC(CC(O)C3)N4C(=O)O)C2)c(F)c1.
What is the InChIKey of 1-[1-(4-amino-2-fluorophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is GJSKUIPCGQYNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O3/c20-16-8-13(21)3-4-17(16)22-7-1-2-12(11-22)19-6-5-14(9-15(24)10-19)23(19)18(25)26/h3-4,8,12,14-15,24H,1-2,5-7,9-11,21H2,(H,25,26).
What are the key properties of 1-[1-(4-amino-2-fluorophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
1-[1-(4-amino-2-fluorophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 363.43 g/mol, XLogP of 2.66, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-amino-2-fluorophenyl)piperidin-3-yl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 69154593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).