4-[3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-hydroxypropoxy]benzoic acid

C16H22N2O5 — CID 154763088

IUPAC4-[3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-hydroxypropoxy]benzoic acid
SMILESCC1(C)C(=O)NCCN1CC(O)COc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22N2O5/c1-16(2)15(22)17-7-8-18(16)9-12(19)10-23-13-5-3-11(4-6-13)14(20)21/h3-6,12,19H,7-10H2,1-2H3,(H,17,22)(H,20,21)
InChIKeyGJUSLISFNAXZRA-UHFFFAOYSA-N
MW322.36 g/mol
LogP0.33
Rot. Bonds6

About 4-[3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-hydroxypropoxy]benzoic acid

4-[3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-hydroxypropoxy]benzoic acid (PubChem CID 154763088) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-[3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-hydroxypropoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-hydroxypropoxy]benzoic acid
PubChem CID154763088
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name4-[3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-hydroxypropoxy]benzoic acid
SMILESCC1(C)C(=O)NCCN1CC(O)COc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22N2O5/c1-16(2)15(22)17-7-8-18(16)9-12(19)10-23-13-5-3-11(4-6-13)14(20)21/h3-6,12,19H,7-10H2,1-2H3,(H,17,22)(H,20,21)
InChIKeyGJUSLISFNAXZRA-UHFFFAOYSA-N
XLogP0.33
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid
CID 3151266
4-[2-(4-methoxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one
CID 63606471
4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]benzoic acid
CID 6486810
1-[4-[3-(3,3-dimethylmorpholin-4-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 47527320
4-(3-fluoro-2-hydroxypropoxy)benzoic acid
CID 155165109
3-[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 26011422
3-ethyl-4-(2-hydroxy-3-phenoxypropyl)piperazin-2-one
CID 111436423
ethyl 4-[2-hydroxy-3-(3-oxopiperazin-1-yl)propoxy]benzoate
CID 18125623
4-[3-[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-2-hydroxypropoxy]benzoic acid
CID 136583270
4-[2-(4-hydroxyphenyl)-2-oxoethyl]-3,3-dimethylpiperazin-2-one
CID 63605973
4-[2-hydroxy-3-(5-methyltetrazol-2-yl)propoxy]benzoic acid
CID 139351628
1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]phenyl]propan-1-one
CID 977024

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-hydroxypropoxy]benzoic acid?
The IUPAC name of 4-[3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-hydroxypropoxy]benzoic acid (CID 154763088) is 4-[3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-hydroxypropoxy]benzoic acid.
What is the SMILES notation for 4-[3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-hydroxypropoxy]benzoic acid?
The canonical SMILES for 4-[3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-hydroxypropoxy]benzoic acid is CC1(C)C(=O)NCCN1CC(O)COc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-hydroxypropoxy]benzoic acid?
The InChIKey is GJUSLISFNAXZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-16(2)15(22)17-7-8-18(16)9-12(19)10-23-13-5-3-11(4-6-13)14(20)21/h3-6,12,19H,7-10H2,1-2H3,(H,17,22)(H,20,21).
What are the key properties of 4-[3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-hydroxypropoxy]benzoic acid?
4-[3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-hydroxypropoxy]benzoic acid has a molecular weight of 322.36 g/mol, XLogP of 0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-hydroxypropoxy]benzoic acid is sourced from PubChem (CID 154763088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).