[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-pyrazolidin-3-ylmethanone;molecular hydrogen;propane

C13H28FN3O2 — CID 145052579

IUPAC[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-pyrazolidin-3-ylmethanone;molecular hydrogen;propane
SMILESCCC.CO[C@H]1CCN(C(=O)C2CCNN2)C[C@H]1F.[H][H]
InChIInChI=1S/C10H18FN3O2.C3H8.H2/c1-16-9-3-5-14(6-7(9)11)10(15)8-2-4-12-13-8;1-3-2;/h7-9,12-13H,2-6H2,1H3;3H2,1-2H3;1H/t7-,8?,9+;;/m1../s1
InChIKeyRWIWFKKKEZCZHL-WIWRVYTLSA-N
MW277.38 g/mol
LogP1.10
Rot. Bonds2

About [(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-pyrazolidin-3-ylmethanone;molecular hydrogen;propane

[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-pyrazolidin-3-ylmethanone;molecular hydrogen;propane (PubChem CID 145052579) has the molecular formula C13H28FN3O2 and a molecular weight of 277.38 g/mol. Its IUPAC name is [(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-pyrazolidin-3-ylmethanone;molecular hydrogen;propane.

Molecular Properties

Compound Name[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-pyrazolidin-3-ylmethanone;molecular hydrogen;propane
PubChem CID145052579
Molecular FormulaC13H28FN3O2
Molecular Weight277.38 g/mol
Exact Mass277.22
IUPAC Name[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-pyrazolidin-3-ylmethanone;molecular hydrogen;propane
SMILESCCC.CO[C@H]1CCN(C(=O)C2CCNN2)C[C@H]1F.[H][H]
InChIInChI=1S/C10H18FN3O2.C3H8.H2/c1-16-9-3-5-14(6-7(9)11)10(15)8-2-4-12-13-8;1-3-2;/h7-9,12-13H,2-6H2,1H3;3H2,1-2H3;1H/t7-,8?,9+;;/m1../s1
InChIKeyRWIWFKKKEZCZHL-WIWRVYTLSA-N
XLogP1.10
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-2-pyrazolidin-3-ylethanone
CID 121265344
(5R)-5-[(3R)-3-fluoro-4-methoxypiperidine-1-carbonyl]pyrrolidin-2-one
CID 121265380
(4S)-4-[(3R,4S)-3-fluoro-4-methoxypiperidine-1-carbonyl]-1,3-oxazolidin-2-one
CID 121265392
[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-(3-methylimidazolidin-4-yl)methanone
CID 121265296
2-(3-cyclopentylpyrazolidin-3-yl)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone
CID 139353540
(3-aminopiperidin-4-yl)-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]methanone
CID 139353797
2,2,2-trifluoro-1-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]ethanone
CID 134827899
(2R)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-3-hydroxy-2-methylpropan-1-one
CID 121265292
2-amino-2-(diaminomethylamino)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone
CID 121265358
(4R)-3-fluoro-4-methoxypyrrolidine-1-carbonyl iodide
CID 89331799
(3,5-dimethylpyrazolidin-4-yl)-[(3R,4S)-3-fluoro-4-propan-2-yloxypiperidin-1-yl]methanone
CID 138525351
1-[4-[2-(3-fluoro-4-methoxypiperidin-1-yl)ethyl]piperidin-1-yl]ethanone
CID 156707378

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-pyrazolidin-3-ylmethanone;molecular hydrogen;propane?
The IUPAC name of [(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-pyrazolidin-3-ylmethanone;molecular hydrogen;propane (CID 145052579) is [(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-pyrazolidin-3-ylmethanone;molecular hydrogen;propane.
What is the SMILES notation for [(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-pyrazolidin-3-ylmethanone;molecular hydrogen;propane?
The canonical SMILES for [(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-pyrazolidin-3-ylmethanone;molecular hydrogen;propane is CCC.CO[C@H]1CCN(C(=O)C2CCNN2)C[C@H]1F.[H][H].
What is the InChIKey of [(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-pyrazolidin-3-ylmethanone;molecular hydrogen;propane?
The InChIKey is RWIWFKKKEZCZHL-WIWRVYTLSA-N. The full InChI is InChI=1S/C10H18FN3O2.C3H8.H2/c1-16-9-3-5-14(6-7(9)11)10(15)8-2-4-12-13-8;1-3-2;/h7-9,12-13H,2-6H2,1H3;3H2,1-2H3;1H/t7-,8?,9+;;/m1../s1.
What are the key properties of [(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-pyrazolidin-3-ylmethanone;molecular hydrogen;propane?
[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-pyrazolidin-3-ylmethanone;molecular hydrogen;propane has a molecular weight of 277.38 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]-pyrazolidin-3-ylmethanone;molecular hydrogen;propane is sourced from PubChem (CID 145052579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).