3-(4-acetylpiperazin-1-ium-1-yl)propanoate

C9H16N2O3 — CID 2050698

IUPAC3-(4-acetylpiperazin-1-ium-1-yl)propanoate
SMILESCC(=O)N1CC[NH+](CCC(=O)[O-])CC1
InChIInChI=1S/C9H16N2O3/c1-8(12)11-6-4-10(5-7-11)3-2-9(13)14/h2-7H2,1H3,(H,13,14)
InChIKeyPQMOJMGTJRRLHL-UHFFFAOYSA-N
MW200.24 g/mol
LogP-3.13
Rot. Bonds3

About 3-(4-acetylpiperazin-1-ium-1-yl)propanoate

3-(4-acetylpiperazin-1-ium-1-yl)propanoate (PubChem CID 2050698) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-ium-1-yl)propanoate.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-ium-1-yl)propanoate
PubChem CID2050698
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name3-(4-acetylpiperazin-1-ium-1-yl)propanoate
SMILESCC(=O)N1CC[NH+](CCC(=O)[O-])CC1
InChIInChI=1S/C9H16N2O3/c1-8(12)11-6-4-10(5-7-11)3-2-9(13)14/h2-7H2,1H3,(H,13,14)
InChIKeyPQMOJMGTJRRLHL-UHFFFAOYSA-N
XLogP-3.13
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-3.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-ium-1-yl)propanoate?
The IUPAC name of 3-(4-acetylpiperazin-1-ium-1-yl)propanoate (CID 2050698) is 3-(4-acetylpiperazin-1-ium-1-yl)propanoate.
What is the SMILES notation for 3-(4-acetylpiperazin-1-ium-1-yl)propanoate?
The canonical SMILES for 3-(4-acetylpiperazin-1-ium-1-yl)propanoate is CC(=O)N1CC[NH+](CCC(=O)[O-])CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-ium-1-yl)propanoate?
The InChIKey is PQMOJMGTJRRLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-8(12)11-6-4-10(5-7-11)3-2-9(13)14/h2-7H2,1H3,(H,13,14).
What are the key properties of 3-(4-acetylpiperazin-1-ium-1-yl)propanoate?
3-(4-acetylpiperazin-1-ium-1-yl)propanoate has a molecular weight of 200.24 g/mol, XLogP of -3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-ium-1-yl)propanoate is sourced from PubChem (CID 2050698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).