2-oxopropanoate;piperidin-1-ium

C8H15NO3 — CID 139301627

IUPAC2-oxopropanoate;piperidin-1-ium
SMILESC1CC[NH2+]CC1.CC(=O)C(=O)[O-]
InChIInChI=1S/C5H11N.C3H4O3/c1-2-4-6-5-3-1;1-2(4)3(5)6/h6H,1-5H2;1H3,(H,5,6)
InChIKeyPISYNAUTICNLIV-UHFFFAOYSA-N
MW173.21 g/mol
LogP-1.94
Rot. Bonds1

About 2-oxopropanoate;piperidin-1-ium

2-oxopropanoate;piperidin-1-ium (PubChem CID 139301627) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 2-oxopropanoate;piperidin-1-ium.

Molecular Properties

Compound Name2-oxopropanoate;piperidin-1-ium
PubChem CID139301627
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name2-oxopropanoate;piperidin-1-ium
SMILESC1CC[NH2+]CC1.CC(=O)C(=O)[O-]
InChIInChI=1S/C5H11N.C3H4O3/c1-2-4-6-5-3-1;1-2(4)3(5)6/h6H,1-5H2;1H3,(H,5,6)
InChIKeyPISYNAUTICNLIV-UHFFFAOYSA-N
XLogP-1.94
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-1.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxopropanoate;piperidin-1-ium?
The IUPAC name of 2-oxopropanoate;piperidin-1-ium (CID 139301627) is 2-oxopropanoate;piperidin-1-ium.
What is the SMILES notation for 2-oxopropanoate;piperidin-1-ium?
The canonical SMILES for 2-oxopropanoate;piperidin-1-ium is C1CC[NH2+]CC1.CC(=O)C(=O)[O-].
What is the InChIKey of 2-oxopropanoate;piperidin-1-ium?
The InChIKey is PISYNAUTICNLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N.C3H4O3/c1-2-4-6-5-3-1;1-2(4)3(5)6/h6H,1-5H2;1H3,(H,5,6).
What are the key properties of 2-oxopropanoate;piperidin-1-ium?
2-oxopropanoate;piperidin-1-ium has a molecular weight of 173.21 g/mol, XLogP of -1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropanoate;piperidin-1-ium is sourced from PubChem (CID 139301627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).