(1-benzylpiperidin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C18H25FN2O2 — CID 128988502

IUPAC(1-benzylpiperidin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCN(Cc2ccccc2)CC1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C18H25FN2O2/c19-16-10-17(13-22)21(12-16)18(23)15-6-8-20(9-7-15)11-14-4-2-1-3-5-14/h1-5,15-17,22H,6-13H2/t16-,17-/m0/s1
InChIKeyGMDFBHKLYJKLIU-IRXDYDNUSA-N
MW320.41 g/mol
LogP1.83
Rot. Bonds4

About (1-benzylpiperidin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(1-benzylpiperidin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 128988502) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID128988502
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC Name(1-benzylpiperidin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESO=C(C1CCN(Cc2ccccc2)CC1)N1C[C@@H](F)C[C@H]1CO
InChIInChI=1S/C18H25FN2O2/c19-16-10-17(13-22)21(12-16)18(23)15-6-8-20(9-7-15)11-14-4-2-1-3-5-14/h1-5,15-17,22H,6-13H2/t16-,17-/m0/s1
InChIKeyGMDFBHKLYJKLIU-IRXDYDNUSA-N
XLogP1.83
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (1-benzylpiperidin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 128988502) is (1-benzylpiperidin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-benzylpiperidin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (1-benzylpiperidin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is O=C(C1CCN(Cc2ccccc2)CC1)N1C[C@@H](F)C[C@H]1CO.
What is the InChIKey of (1-benzylpiperidin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is GMDFBHKLYJKLIU-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H25FN2O2/c19-16-10-17(13-22)21(12-16)18(23)15-6-8-20(9-7-15)11-14-4-2-1-3-5-14/h1-5,15-17,22H,6-13H2/t16-,17-/m0/s1.
What are the key properties of (1-benzylpiperidin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(1-benzylpiperidin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 320.41 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 128988502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).