2-(3-cyclopentylpyrazolidin-3-yl)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone

C16H28FN3O2 — CID 139353540

IUPAC2-(3-cyclopentylpyrazolidin-3-yl)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone
SMILESCO[C@H]1CCN(C(=O)CC2(C3CCCC3)CCNN2)C[C@H]1F
InChIInChI=1S/C16H28FN3O2/c1-22-14-6-9-20(11-13(14)17)15(21)10-16(7-8-18-19-16)12-4-2-3-5-12/h12-14,18-19H,2-11H2,1H3/t13-,14+,16?/m1/s1
InChIKeyQQOLPWGROQXJCT-CNYCQXTOSA-N
MW313.42 g/mol
LogP1.39
Rot. Bonds4

About 2-(3-cyclopentylpyrazolidin-3-yl)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone

2-(3-cyclopentylpyrazolidin-3-yl)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone (PubChem CID 139353540) has the molecular formula C16H28FN3O2 and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-(3-cyclopentylpyrazolidin-3-yl)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-cyclopentylpyrazolidin-3-yl)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone
PubChem CID139353540
Molecular FormulaC16H28FN3O2
Molecular Weight313.42 g/mol
Exact Mass313.22
IUPAC Name2-(3-cyclopentylpyrazolidin-3-yl)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone
SMILESCO[C@H]1CCN(C(=O)CC2(C3CCCC3)CCNN2)C[C@H]1F
InChIInChI=1S/C16H28FN3O2/c1-22-14-6-9-20(11-13(14)17)15(21)10-16(7-8-18-19-16)12-4-2-3-5-12/h12-14,18-19H,2-11H2,1H3/t13-,14+,16?/m1/s1
InChIKeyQQOLPWGROQXJCT-CNYCQXTOSA-N
XLogP1.39
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentylpyrazolidin-3-yl)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone?
The IUPAC name of 2-(3-cyclopentylpyrazolidin-3-yl)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone (CID 139353540) is 2-(3-cyclopentylpyrazolidin-3-yl)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-cyclopentylpyrazolidin-3-yl)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-cyclopentylpyrazolidin-3-yl)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone is CO[C@H]1CCN(C(=O)CC2(C3CCCC3)CCNN2)C[C@H]1F.
What is the InChIKey of 2-(3-cyclopentylpyrazolidin-3-yl)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone?
The InChIKey is QQOLPWGROQXJCT-CNYCQXTOSA-N. The full InChI is InChI=1S/C16H28FN3O2/c1-22-14-6-9-20(11-13(14)17)15(21)10-16(7-8-18-19-16)12-4-2-3-5-12/h12-14,18-19H,2-11H2,1H3/t13-,14+,16?/m1/s1.
What are the key properties of 2-(3-cyclopentylpyrazolidin-3-yl)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone?
2-(3-cyclopentylpyrazolidin-3-yl)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone has a molecular weight of 313.42 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentylpyrazolidin-3-yl)-1-[(3R,4S)-3-fluoro-4-methoxypiperidin-1-yl]ethanone is sourced from PubChem (CID 139353540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).