1-[[(2S,4R)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium

C16H24NO3+ — CID 6935772

IUPAC1-[[(2S,4R)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
SMILESCOc1ccc([C@H]2OC[C@@H](C[NH+]3CCCCC3)O2)cc1
InChIInChI=1S/C16H23NO3/c1-18-14-7-5-13(6-8-14)16-19-12-15(20-16)11-17-9-3-2-4-10-17/h5-8,15-16H,2-4,9-12H2,1H3/p+1/t15-,16+/m1/s1
InChIKeyADGBENJAAOINKA-CVEARBPZSA-O
MW278.37 g/mol
LogP1.18
Rot. Bonds4

About 1-[[(2S,4R)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium

1-[[(2S,4R)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium (PubChem CID 6935772) has the molecular formula C16H24NO3+ and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-[[(2S,4R)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium.

Molecular Properties

Compound Name1-[[(2S,4R)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
PubChem CID6935772
Molecular FormulaC16H24NO3+
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name1-[[(2S,4R)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
SMILESCOc1ccc([C@H]2OC[C@@H](C[NH+]3CCCCC3)O2)cc1
InChIInChI=1S/C16H23NO3/c1-18-14-7-5-13(6-8-14)16-19-12-15(20-16)11-17-9-3-2-4-10-17/h5-8,15-16H,2-4,9-12H2,1H3/p+1/t15-,16+/m1/s1
InChIKeyADGBENJAAOINKA-CVEARBPZSA-O
XLogP1.18
TPSA32.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The IUPAC name of 1-[[(2S,4R)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium (CID 6935772) is 1-[[(2S,4R)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium.
What is the SMILES notation for 1-[[(2S,4R)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The canonical SMILES for 1-[[(2S,4R)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium is COc1ccc([C@H]2OC[C@@H](C[NH+]3CCCCC3)O2)cc1.
What is the InChIKey of 1-[[(2S,4R)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The InChIKey is ADGBENJAAOINKA-CVEARBPZSA-O. The full InChI is InChI=1S/C16H23NO3/c1-18-14-7-5-13(6-8-14)16-19-12-15(20-16)11-17-9-3-2-4-10-17/h5-8,15-16H,2-4,9-12H2,1H3/p+1/t15-,16+/m1/s1.
What are the key properties of 1-[[(2S,4R)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
1-[[(2S,4R)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium has a molecular weight of 278.37 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4R)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium is sourced from PubChem (CID 6935772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).