4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butanoic acid

C11H20N2O3 — CID 2050715

IUPAC4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butanoic acid
SMILESCC(C)N1CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C11H20N2O3/c1-9(2)12-5-7-13(8-6-12)10(14)3-4-11(15)16/h9H,3-8H2,1-2H3,(H,15,16)
InChIKeyOSNRPHMQLMOFCW-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.40
Rot. Bonds4

About 4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butanoic acid

4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butanoic acid (PubChem CID 2050715) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butanoic acid
PubChem CID2050715
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butanoic acid
SMILESCC(C)N1CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C11H20N2O3/c1-9(2)12-5-7-13(8-6-12)10(14)3-4-11(15)16/h9H,3-8H2,1-2H3,(H,15,16)
InChIKeyOSNRPHMQLMOFCW-UHFFFAOYSA-N
XLogP0.40
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.40
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-oxo-4-(4-propan-2-ylpiperazin-1-yl)butanoic acid?
The IUPAC name of 4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butanoic acid (CID 2050715) is 4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butanoic acid?
The canonical SMILES for 4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butanoic acid is CC(C)N1CCN(C(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butanoic acid?
The InChIKey is OSNRPHMQLMOFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-9(2)12-5-7-13(8-6-12)10(14)3-4-11(15)16/h9H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butanoic acid?
4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(4-propan-2-ylpiperazin-1-yl)butanoic acid is sourced from PubChem (CID 2050715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).