(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(2-fluoro-3-pyridinyl)methanone

C12H13FN2O2 — CID 114037863

IUPAC(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(2-fluoro-3-pyridinyl)methanone
SMILESO=C(c1cccnc1F)N1CC(O)(C2CC2)C1
InChIInChI=1S/C12H13FN2O2/c13-10-9(2-1-5-14-10)11(16)15-6-12(17,7-15)8-3-4-8/h1-2,5,8,17H,3-4,6-7H2
InChIKeyIJEXHOOBFOSIJP-UHFFFAOYSA-N
MW236.25 g/mol
LogP0.82
Rot. Bonds2

About (3-cyclopropyl-3-hydroxyazetidin-1-yl)-(2-fluoro-3-pyridinyl)methanone

(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(2-fluoro-3-pyridinyl)methanone (PubChem CID 114037863) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is (3-cyclopropyl-3-hydroxyazetidin-1-yl)-(2-fluoro-3-pyridinyl)methanone.

Molecular Properties

Compound Name(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(2-fluoro-3-pyridinyl)methanone
PubChem CID114037863
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(2-fluoro-3-pyridinyl)methanone
SMILESO=C(c1cccnc1F)N1CC(O)(C2CC2)C1
InChIInChI=1S/C12H13FN2O2/c13-10-9(2-1-5-14-10)11(16)15-6-12(17,7-15)8-3-4-8/h1-2,5,8,17H,3-4,6-7H2
InChIKeyIJEXHOOBFOSIJP-UHFFFAOYSA-N
XLogP0.82
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 50.82
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 (3-cyclopropyl-3-hydroxyazetidin-1-yl)-(2-fluoro-3-pyridinyl)methanone?
The IUPAC name of (3-cyclopropyl-3-hydroxyazetidin-1-yl)-(2-fluoro-3-pyridinyl)methanone (CID 114037863) is (3-cyclopropyl-3-hydroxyazetidin-1-yl)-(2-fluoro-3-pyridinyl)methanone.
What is the SMILES notation for (3-cyclopropyl-3-hydroxyazetidin-1-yl)-(2-fluoro-3-pyridinyl)methanone?
The canonical SMILES for (3-cyclopropyl-3-hydroxyazetidin-1-yl)-(2-fluoro-3-pyridinyl)methanone is O=C(c1cccnc1F)N1CC(O)(C2CC2)C1.
What is the InChIKey of (3-cyclopropyl-3-hydroxyazetidin-1-yl)-(2-fluoro-3-pyridinyl)methanone?
The InChIKey is IJEXHOOBFOSIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c13-10-9(2-1-5-14-10)11(16)15-6-12(17,7-15)8-3-4-8/h1-2,5,8,17H,3-4,6-7H2.
What are the key properties of (3-cyclopropyl-3-hydroxyazetidin-1-yl)-(2-fluoro-3-pyridinyl)methanone?
(3-cyclopropyl-3-hydroxyazetidin-1-yl)-(2-fluoro-3-pyridinyl)methanone has a molecular weight of 236.25 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopropyl-3-hydroxyazetidin-1-yl)-(2-fluoro-3-pyridinyl)methanone is sourced from PubChem (CID 114037863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).