2-(4-oxopiperidin-1-ium-1-yl)acetate

C7H11NO3 — CID 7016486

IUPAC2-(4-oxopiperidin-1-ium-1-yl)acetate
SMILESO=C([O-])C[NH+]1CCC(=O)CC1
InChIInChI=1S/C7H11NO3/c9-6-1-3-8(4-2-6)5-7(10)11/h1-5H2,(H,10,11)
InChIKeyZBUSEZWKXFKLCT-UHFFFAOYSA-N
MW157.17 g/mol
LogP-3.02
Rot. Bonds2

About 2-(4-oxopiperidin-1-ium-1-yl)acetate

2-(4-oxopiperidin-1-ium-1-yl)acetate (PubChem CID 7016486) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 2-(4-oxopiperidin-1-ium-1-yl)acetate.

Molecular Properties

Compound Name2-(4-oxopiperidin-1-ium-1-yl)acetate
PubChem CID7016486
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name2-(4-oxopiperidin-1-ium-1-yl)acetate
SMILESO=C([O-])C[NH+]1CCC(=O)CC1
InChIInChI=1S/C7H11NO3/c9-6-1-3-8(4-2-6)5-7(10)11/h1-5H2,(H,10,11)
InChIKeyZBUSEZWKXFKLCT-UHFFFAOYSA-N
XLogP-3.02
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-3.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxopiperidin-1-ium-1-yl)acetate?
The IUPAC name of 2-(4-oxopiperidin-1-ium-1-yl)acetate (CID 7016486) is 2-(4-oxopiperidin-1-ium-1-yl)acetate.
What is the SMILES notation for 2-(4-oxopiperidin-1-ium-1-yl)acetate?
The canonical SMILES for 2-(4-oxopiperidin-1-ium-1-yl)acetate is O=C([O-])C[NH+]1CCC(=O)CC1.
What is the InChIKey of 2-(4-oxopiperidin-1-ium-1-yl)acetate?
The InChIKey is ZBUSEZWKXFKLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c9-6-1-3-8(4-2-6)5-7(10)11/h1-5H2,(H,10,11).
What are the key properties of 2-(4-oxopiperidin-1-ium-1-yl)acetate?
2-(4-oxopiperidin-1-ium-1-yl)acetate has a molecular weight of 157.17 g/mol, XLogP of -3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxopiperidin-1-ium-1-yl)acetate is sourced from PubChem (CID 7016486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).