(1R,4R)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C11H12FN3O2 — CID 69288634

IUPAC(1R,4R)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1C[C@H]2C[C@@H]1CN2c1ccc(F)nc1
InChIInChI=1S/C11H12FN3O2/c12-10-2-1-7(4-13-10)14-5-9-3-8(14)6-15(9)11(16)17/h1-2,4,8-9H,3,5-6H2,(H,16,17)/t8-,9-/m1/s1
InChIKeyGENHBXPPBHKPNQ-RKDXNWHRSA-N
MW237.23 g/mol
LogP1.16
Rot. Bonds1

About (1R,4R)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,4R)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 69288634) has the molecular formula C11H12FN3O2 and a molecular weight of 237.23 g/mol. Its IUPAC name is (1R,4R)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,4R)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID69288634
Molecular FormulaC11H12FN3O2
Molecular Weight237.23 g/mol
Exact Mass237.09
IUPAC Name(1R,4R)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)N1C[C@H]2C[C@@H]1CN2c1ccc(F)nc1
InChIInChI=1S/C11H12FN3O2/c12-10-2-1-7(4-13-10)14-5-9-3-8(14)6-15(9)11(16)17/h1-2,4,8-9H,3,5-6H2,(H,16,17)/t8-,9-/m1/s1
InChIKeyGENHBXPPBHKPNQ-RKDXNWHRSA-N
XLogP1.16
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,4R)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 69288634) is (1R,4R)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,4R)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,4R)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)N1C[C@H]2C[C@@H]1CN2c1ccc(F)nc1.
What is the InChIKey of (1R,4R)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GENHBXPPBHKPNQ-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H12FN3O2/c12-10-2-1-7(4-13-10)14-5-9-3-8(14)6-15(9)11(16)17/h1-2,4,8-9H,3,5-6H2,(H,16,17)/t8-,9-/m1/s1.
What are the key properties of (1R,4R)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,4R)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 237.23 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-5-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 69288634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).