[(3S,4R)-4-hydroxy-1,3-dimethylpiperidin-1-ium-4-yl]-phenylmethanone

C14H20NO2+ — CID 7377399

IUPAC[(3S,4R)-4-hydroxy-1,3-dimethylpiperidin-1-ium-4-yl]-phenylmethanone
SMILESC[C@H]1C[NH+](C)CC[C@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C14H19NO2/c1-11-10-15(2)9-8-14(11,17)13(16)12-6-4-3-5-7-12/h3-7,11,17H,8-10H2,1-2H3/p+1/t11-,14+/m0/s1
InChIKeyFVSPEICUIGLILX-SMDDNHRTSA-O
MW234.32 g/mol
LogP0.15
Rot. Bonds2

About [(3S,4R)-4-hydroxy-1,3-dimethylpiperidin-1-ium-4-yl]-phenylmethanone

[(3S,4R)-4-hydroxy-1,3-dimethylpiperidin-1-ium-4-yl]-phenylmethanone (PubChem CID 7377399) has the molecular formula C14H20NO2+ and a molecular weight of 234.32 g/mol. Its IUPAC name is [(3S,4R)-4-hydroxy-1,3-dimethylpiperidin-1-ium-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,4R)-4-hydroxy-1,3-dimethylpiperidin-1-ium-4-yl]-phenylmethanone
PubChem CID7377399
Molecular FormulaC14H20NO2+
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name[(3S,4R)-4-hydroxy-1,3-dimethylpiperidin-1-ium-4-yl]-phenylmethanone
SMILESC[C@H]1C[NH+](C)CC[C@]1(O)C(=O)c1ccccc1
InChIInChI=1S/C14H19NO2/c1-11-10-15(2)9-8-14(11,17)13(16)12-6-4-3-5-7-12/h3-7,11,17H,8-10H2,1-2H3/p+1/t11-,14+/m0/s1
InChIKeyFVSPEICUIGLILX-SMDDNHRTSA-O
XLogP0.15
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-hydroxy-1,3-dimethylpiperidin-1-ium-4-yl]-phenylmethanone?
The IUPAC name of [(3S,4R)-4-hydroxy-1,3-dimethylpiperidin-1-ium-4-yl]-phenylmethanone (CID 7377399) is [(3S,4R)-4-hydroxy-1,3-dimethylpiperidin-1-ium-4-yl]-phenylmethanone.
What is the SMILES notation for [(3S,4R)-4-hydroxy-1,3-dimethylpiperidin-1-ium-4-yl]-phenylmethanone?
The canonical SMILES for [(3S,4R)-4-hydroxy-1,3-dimethylpiperidin-1-ium-4-yl]-phenylmethanone is C[C@H]1C[NH+](C)CC[C@]1(O)C(=O)c1ccccc1.
What is the InChIKey of [(3S,4R)-4-hydroxy-1,3-dimethylpiperidin-1-ium-4-yl]-phenylmethanone?
The InChIKey is FVSPEICUIGLILX-SMDDNHRTSA-O. The full InChI is InChI=1S/C14H19NO2/c1-11-10-15(2)9-8-14(11,17)13(16)12-6-4-3-5-7-12/h3-7,11,17H,8-10H2,1-2H3/p+1/t11-,14+/m0/s1.
What are the key properties of [(3S,4R)-4-hydroxy-1,3-dimethylpiperidin-1-ium-4-yl]-phenylmethanone?
[(3S,4R)-4-hydroxy-1,3-dimethylpiperidin-1-ium-4-yl]-phenylmethanone has a molecular weight of 234.32 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-hydroxy-1,3-dimethylpiperidin-1-ium-4-yl]-phenylmethanone is sourced from PubChem (CID 7377399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).