4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-4-ium-2-one

C13H19N2O3+ — CID 2421331

IUPAC4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-4-ium-2-one
SMILESO=C1C[NH+](C[C@@H](O)COc2ccccc2)CCN1
InChIInChI=1S/C13H18N2O3/c16-11(8-15-7-6-14-13(17)9-15)10-18-12-4-2-1-3-5-12/h1-5,11,16H,6-10H2,(H,14,17)/p+1/t11-/m1/s1
InChIKeyVKLRVTPATLUBNA-LLVKDONJSA-O
MW251.31 g/mol
LogP-1.56
Rot. Bonds5

About 4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-4-ium-2-one

4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-4-ium-2-one (PubChem CID 2421331) has the molecular formula C13H19N2O3+ and a molecular weight of 251.31 g/mol. Its IUPAC name is 4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-4-ium-2-one.

Molecular Properties

Compound Name4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-4-ium-2-one
PubChem CID2421331
Molecular FormulaC13H19N2O3+
Molecular Weight251.31 g/mol
Exact Mass251.14
IUPAC Name4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-4-ium-2-one
SMILESO=C1C[NH+](C[C@@H](O)COc2ccccc2)CCN1
InChIInChI=1S/C13H18N2O3/c16-11(8-15-7-6-14-13(17)9-15)10-18-12-4-2-1-3-5-12/h1-5,11,16H,6-10H2,(H,14,17)/p+1/t11-/m1/s1
InChIKeyVKLRVTPATLUBNA-LLVKDONJSA-O
XLogP-1.56
TPSA63.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 5-1.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-hydroxy-2-phenylethyl)piperazine-1,4-diium-1-yl]-3-phenoxypropan-2-ol dichloride
CID 110176964
(2R)-1-(4-methylpiperidin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 2086460
(2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 7361072
4-[(2S)-2-hydroxy-3-phenoxypropyl]piperazin-2-one
CID 2421334
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917
(2S)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 8741479
[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride
CID 43834277
2-(2-hydroxy-3-piperazin-1-ium-1-ylpropoxy)phenol
CID 145050902
(2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 2247545
2-hydroxy-3-phenoxypropane-1-sulfonic acid
CID 10149155
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-4-ium-2-one?
The IUPAC name of 4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-4-ium-2-one (CID 2421331) is 4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-4-ium-2-one.
What is the SMILES notation for 4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-4-ium-2-one?
The canonical SMILES for 4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-4-ium-2-one is O=C1C[NH+](C[C@@H](O)COc2ccccc2)CCN1.
What is the InChIKey of 4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-4-ium-2-one?
The InChIKey is VKLRVTPATLUBNA-LLVKDONJSA-O. The full InChI is InChI=1S/C13H18N2O3/c16-11(8-15-7-6-14-13(17)9-15)10-18-12-4-2-1-3-5-12/h1-5,11,16H,6-10H2,(H,14,17)/p+1/t11-/m1/s1.
What are the key properties of 4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-4-ium-2-one?
4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-4-ium-2-one has a molecular weight of 251.31 g/mol, XLogP of -1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-hydroxy-3-phenoxypropyl]piperazin-4-ium-2-one is sourced from PubChem (CID 2421331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).