4-(4-butan-2-ylpiperazin-1-yl)-4-oxobutanoic acid

C12H22N2O3 — CID 2757331

IUPAC4-(4-butan-2-ylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCCC(C)N1CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C12H22N2O3/c1-3-10(2)13-6-8-14(9-7-13)11(15)4-5-12(16)17/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyLZXSOLSCARRDKP-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.79
Rot. Bonds5

About 4-(4-butan-2-ylpiperazin-1-yl)-4-oxobutanoic acid

4-(4-butan-2-ylpiperazin-1-yl)-4-oxobutanoic acid (PubChem CID 2757331) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-(4-butan-2-ylpiperazin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-butan-2-ylpiperazin-1-yl)-4-oxobutanoic acid
PubChem CID2757331
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4-(4-butan-2-ylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCCC(C)N1CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C12H22N2O3/c1-3-10(2)13-6-8-14(9-7-13)11(15)4-5-12(16)17/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyLZXSOLSCARRDKP-UHFFFAOYSA-N
XLogP0.79
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-Methylpiperazin-1-yl)-4-oxobutanoic acid
CID 739318
4-(4-Acetylpiperazin-1-yl)-4-oxobutanoic acid
CID 851827
1,4-Dimethyl-2-piperazineacetic acid
CID 3146197
3-[Methyl(propan-2-yl)carbamoyl]propanoic acid
CID 16787139
4-[4-(Ethoxycarbonyl)piperazin-1-yl]-4-oxobutanoic acid
CID 6420659
4-(4-(tert-Butoxycarbonyl)piperazin-1-yl)-4-oxobutanoic acid
CID 545895
3-Oxo-1-propyl-2-piperazineacetic acid
CID 53408734
4-(2,6-Dimethylpiperidin-1-yl)-4-oxo-butyric acid
CID 3102906
(1-Isopropyl-3-oxo-2-piperazinyl)acetic acid
CID 4207833
(2S)-4-(3-carboxy-3-fluoropropyl)-2-methyl-3-oxopiperazine-1-carboxylic acid
CID 117770921
(2S)-4-[(3R)-3-carboxy-3-fluoropropyl]-2-methyl-3-oxopiperazine-1-carboxylic acid
CID 117770922
(2S)-4-[(3S)-3-carboxy-3-fluoropropyl]-2-methyl-3-oxopiperazine-1-carboxylic acid
CID 117770923

Frequently Asked Questions

What is the IUPAC name of 4-(4-butan-2-ylpiperazin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-butan-2-ylpiperazin-1-yl)-4-oxobutanoic acid (CID 2757331) is 4-(4-butan-2-ylpiperazin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-butan-2-ylpiperazin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-butan-2-ylpiperazin-1-yl)-4-oxobutanoic acid is CCC(C)N1CCN(C(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-(4-butan-2-ylpiperazin-1-yl)-4-oxobutanoic acid?
The InChIKey is LZXSOLSCARRDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-3-10(2)13-6-8-14(9-7-13)11(15)4-5-12(16)17/h10H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 4-(4-butan-2-ylpiperazin-1-yl)-4-oxobutanoic acid?
4-(4-butan-2-ylpiperazin-1-yl)-4-oxobutanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylpiperazin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 2757331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).