3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid

C13H16N2O3 — CID 64693242

IUPAC3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
SMILESCN1CCN(Cc2cccc(C(=O)O)c2)CC1=O
InChIInChI=1S/C13H16N2O3/c1-14-5-6-15(9-12(14)16)8-10-3-2-4-11(7-10)13(17)18/h2-4,7H,5-6,8-9H2,1H3,(H,17,18)
InChIKeyCXXAVWOXRFCAAH-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.66
Rot. Bonds3

About 3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid

3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid (PubChem CID 64693242) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
PubChem CID64693242
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
SMILESCN1CCN(Cc2cccc(C(=O)O)c2)CC1=O
InChIInChI=1S/C13H16N2O3/c1-14-5-6-15(9-12(14)16)8-10-3-2-4-11(7-10)13(17)18/h2-4,7H,5-6,8-9H2,1H3,(H,17,18)
InChIKeyCXXAVWOXRFCAAH-UHFFFAOYSA-N
XLogP0.66
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 64696100
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 62777259
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
N-[3-[(4-methyl-3-oxopiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
CID 175812419
3-[[(3S,5S)-3,5-dimethylpiperidin-1-yl]methyl]benzoic acid
CID 40801162
3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028603
3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid
CID 107409441
4-[(4-iodophenyl)methyl]-1-methylpiperazin-2-one
CID 65490515
3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid
CID 28824086
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid (CID 64693242) is 3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid is CN1CCN(Cc2cccc(C(=O)O)c2)CC1=O.
What is the InChIKey of 3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid?
The InChIKey is CXXAVWOXRFCAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-14-5-6-15(9-12(14)16)8-10-3-2-4-11(7-10)13(17)18/h2-4,7H,5-6,8-9H2,1H3,(H,17,18).
What are the key properties of 3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid?
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid has a molecular weight of 248.28 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 64693242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).