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

C17H26NO2+ — CID 6935776

IUPAC1-[[(2R,4S)-2-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
SMILESC[C@H](c1ccccc1)[C@@H]1OC[C@H](C[NH+]2CCCCC2)O1
InChIInChI=1S/C17H25NO2/c1-14(15-8-4-2-5-9-15)17-19-13-16(20-17)12-18-10-6-3-7-11-18/h2,4-5,8-9,14,16-17H,3,6-7,10-13H2,1H3/p+1/t14-,16+,17-/m1/s1
InChIKeyODYIWFSYHAIAAO-HYVNUMGLSA-O
MW276.40 g/mol
LogP1.60
Rot. Bonds4

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

1-[[(2R,4S)-2-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium (PubChem CID 6935776) has the molecular formula C17H26NO2+ and a molecular weight of 276.40 g/mol. Its IUPAC name is 1-[[(2R,4S)-2-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium.

Molecular Properties

Compound Name1-[[(2R,4S)-2-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
PubChem CID6935776
Molecular FormulaC17H26NO2+
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Name1-[[(2R,4S)-2-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
SMILESC[C@H](c1ccccc1)[C@@H]1OC[C@H](C[NH+]2CCCCC2)O1
InChIInChI=1S/C17H25NO2/c1-14(15-8-4-2-5-9-15)17-19-13-16(20-17)12-18-10-6-3-7-11-18/h2,4-5,8-9,14,16-17H,3,6-7,10-13H2,1H3/p+1/t14-,16+,17-/m1/s1
InChIKeyODYIWFSYHAIAAO-HYVNUMGLSA-O
XLogP1.60
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[[(2R,4S)-2-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium with MolForge

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Related Compounds

1-benzyl-1-[[(2R,4R)-2-[(1S)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 1384745
1-benzyl-1-[[(2R,4R)-2-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 42563611
1-[[(2S,4R)-2-(4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
CID 6935772
(1R)-1-phenyl-2-piperidin-1-ium-1-ylethanol
CID 7354795
(2S)-N-benzhydryl-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9321906
(2S)-2-[(1S)-1-phenylethyl]oxolane
CID 118374007
[(1S)-1-cyclopentylethyl]benzene
CID 102346711
1-cyclobutylethylbenzene
CID 22024745
2-N,3-dimethyl-2-N-(oxolan-2-ylmethyl)-1-phenylbutane-1,2-diamine
CID 61431053
N-[[(2S,4S)-2-benzhydryl-1,3-dioxolan-4-yl]methyl]-2-(2-methoxyphenoxy)ethanamine;oxalic acid
CID 155563001
2-[[(4-methylphenyl)-phenylmethoxy]methyl]oxirane
CID 3549326
(2R)-2-[[(R)-(4-methylphenyl)-phenylmethoxy]methyl]oxirane
CID 2507782

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S)-2-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The IUPAC name of 1-[[(2R,4S)-2-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium (CID 6935776) is 1-[[(2R,4S)-2-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium.
What is the SMILES notation for 1-[[(2R,4S)-2-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The canonical SMILES for 1-[[(2R,4S)-2-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium is C[C@H](c1ccccc1)[C@@H]1OC[C@H](C[NH+]2CCCCC2)O1.
What is the InChIKey of 1-[[(2R,4S)-2-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The InChIKey is ODYIWFSYHAIAAO-HYVNUMGLSA-O. The full InChI is InChI=1S/C17H25NO2/c1-14(15-8-4-2-5-9-15)17-19-13-16(20-17)12-18-10-6-3-7-11-18/h2,4-5,8-9,14,16-17H,3,6-7,10-13H2,1H3/p+1/t14-,16+,17-/m1/s1.
What are the key properties of 1-[[(2R,4S)-2-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
1-[[(2R,4S)-2-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium has a molecular weight of 276.40 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S)-2-[(1R)-1-phenylethyl]-1,3-dioxolan-4-yl]methyl]piperidin-1-ium is sourced from PubChem (CID 6935776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).