2-(4-acetyl-3-formylpiperazin-1-yl)acetic acid

C9H14N2O4 — CID 20743628

IUPAC2-(4-acetyl-3-formylpiperazin-1-yl)acetic acid
SMILESCC(=O)N1CCN(CC(=O)O)CC1C=O
InChIInChI=1S/C9H14N2O4/c1-7(13)11-3-2-10(5-9(14)15)4-8(11)6-12/h6,8H,2-5H2,1H3,(H,14,15)
InChIKeyWARRFFGGJQICJG-UHFFFAOYSA-N
MW214.22 g/mol
LogP-1.20
Rot. Bonds3

About 2-(4-acetyl-3-formylpiperazin-1-yl)acetic acid

2-(4-acetyl-3-formylpiperazin-1-yl)acetic acid (PubChem CID 20743628) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-(4-acetyl-3-formylpiperazin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-acetyl-3-formylpiperazin-1-yl)acetic acid
PubChem CID20743628
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name2-(4-acetyl-3-formylpiperazin-1-yl)acetic acid
SMILESCC(=O)N1CCN(CC(=O)O)CC1C=O
InChIInChI=1S/C9H14N2O4/c1-7(13)11-3-2-10(5-9(14)15)4-8(11)6-12/h6,8H,2-5H2,1H3,(H,14,15)
InChIKeyWARRFFGGJQICJG-UHFFFAOYSA-N
XLogP-1.20
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-3-formylpiperazin-1-yl)acetic acid?
The IUPAC name of 2-(4-acetyl-3-formylpiperazin-1-yl)acetic acid (CID 20743628) is 2-(4-acetyl-3-formylpiperazin-1-yl)acetic acid.
What is the SMILES notation for 2-(4-acetyl-3-formylpiperazin-1-yl)acetic acid?
The canonical SMILES for 2-(4-acetyl-3-formylpiperazin-1-yl)acetic acid is CC(=O)N1CCN(CC(=O)O)CC1C=O.
What is the InChIKey of 2-(4-acetyl-3-formylpiperazin-1-yl)acetic acid?
The InChIKey is WARRFFGGJQICJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-7(13)11-3-2-10(5-9(14)15)4-8(11)6-12/h6,8H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-(4-acetyl-3-formylpiperazin-1-yl)acetic acid?
2-(4-acetyl-3-formylpiperazin-1-yl)acetic acid has a molecular weight of 214.22 g/mol, XLogP of -1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-3-formylpiperazin-1-yl)acetic acid is sourced from PubChem (CID 20743628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).