4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-2-one

C16H22N2O5 — CID 51640549

IUPAC4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-2-one
SMILESCOc1cc(C(C)=O)ccc1OC[C@@H](O)CN1CCNC(=O)C1
InChIInChI=1S/C16H22N2O5/c1-11(19)12-3-4-14(15(7-12)22-2)23-10-13(20)8-18-6-5-17-16(21)9-18/h3-4,7,13,20H,5-6,8-10H2,1-2H3,(H,17,21)/t13-/m0/s1
InChIKeyGGWKGVLUAMVEAN-ZDUSSCGKSA-N
MW322.36 g/mol
LogP0.07
Rot. Bonds7

About 4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-2-one

4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-2-one (PubChem CID 51640549) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-2-one
PubChem CID51640549
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-2-one
SMILESCOc1cc(C(C)=O)ccc1OC[C@@H](O)CN1CCNC(=O)C1
InChIInChI=1S/C16H22N2O5/c1-11(19)12-3-4-14(15(7-12)22-2)23-10-13(20)8-18-6-5-17-16(21)9-18/h3-4,7,13,20H,5-6,8-10H2,1-2H3,(H,17,21)/t13-/m0/s1
InChIKeyGGWKGVLUAMVEAN-ZDUSSCGKSA-N
XLogP0.07
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(2S)-3-[4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51623805
4-[[4-[(2S)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one
CID 25456669
4-[[4-[(2R)-3-(azocan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperazin-2-one
CID 25456679
1-[4-[(2S)-2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 7247975
4-[[3-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl]methyl]piperazin-2-one
CID 97278766
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 991632
1-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 6493504
1-[4-[2-hydroxy-3-(3-methylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 17472543
1-[4-[3-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 3154143
1-[4-[(2S)-3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147508
ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate
CID 18125623
1-[4-[(2S)-3-[4-(4-ethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 7304754

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-2-one?
The IUPAC name of 4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-2-one (CID 51640549) is 4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-2-one.
What is the SMILES notation for 4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-2-one?
The canonical SMILES for 4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-2-one is COc1cc(C(C)=O)ccc1OC[C@@H](O)CN1CCNC(=O)C1.
What is the InChIKey of 4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-2-one?
The InChIKey is GGWKGVLUAMVEAN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-11(19)12-3-4-14(15(7-12)22-2)23-10-13(20)8-18-6-5-17-16(21)9-18/h3-4,7,13,20H,5-6,8-10H2,1-2H3,(H,17,21)/t13-/m0/s1.
What are the key properties of 4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-2-one?
4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-2-one has a molecular weight of 322.36 g/mol, XLogP of 0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-(4-acetyl-2-methoxyphenoxy)-2-hydroxypropyl]piperazin-2-one is sourced from PubChem (CID 51640549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).