5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid

C13H22N2O4 — CID 60699624

IUPAC5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1
InChIInChI=1S/C13H22N2O4/c1-10(16)14-4-6-15(7-5-14)11(17)8-13(2,3)9-12(18)19/h4-9H2,1-3H3,(H,18,19)
InChIKeyKROOGUZJSXZCQT-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.57
Rot. Bonds4

About 5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid

5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 60699624) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID60699624
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1
InChIInChI=1S/C13H22N2O4/c1-10(16)14-4-6-15(7-5-14)11(17)8-13(2,3)9-12(18)19/h4-9H2,1-3H3,(H,18,19)
InChIKeyKROOGUZJSXZCQT-UHFFFAOYSA-N
XLogP0.57
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(dimethylcarbamoyl)piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62935437
5-[4-(2-methoxyacetyl)piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62933729
3,3-dimethyl-5-oxo-5-thiomorpholin-4-ylpentanoic acid
CID 62934719
5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62935431
3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid
CID 5136113
5-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62935451
5-[4-[(dimethylamino)methyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62935265
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741
3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid
CID 6736534
3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid
CID 114236760
5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 62935434
5-[(3S)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 107214953

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid (CID 60699624) is 5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid is CC(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1.
What is the InChIKey of 5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is KROOGUZJSXZCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-10(16)14-4-6-15(7-5-14)11(17)8-13(2,3)9-12(18)19/h4-9H2,1-3H3,(H,18,19).
What are the key properties of 5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid?
5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 60699624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).