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

C8H13NO3 — CID 42233131

IUPAC3-(4-oxopiperidin-1-ium-1-yl)propanoate
SMILESO=C([O-])CC[NH+]1CCC(=O)CC1
InChIInChI=1S/C8H13NO3/c10-7-1-4-9(5-2-7)6-3-8(11)12/h1-6H2,(H,11,12)
InChIKeyKSZMKXRXTHUYJA-UHFFFAOYSA-N
MW171.20 g/mol
LogP-2.63
Rot. Bonds3

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

3-(4-oxopiperidin-1-ium-1-yl)propanoate (PubChem CID 42233131) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-(4-oxopiperidin-1-ium-1-yl)propanoate.

Molecular Properties

Compound Name3-(4-oxopiperidin-1-ium-1-yl)propanoate
PubChem CID42233131
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-(4-oxopiperidin-1-ium-1-yl)propanoate
SMILESO=C([O-])CC[NH+]1CCC(=O)CC1
InChIInChI=1S/C8H13NO3/c10-7-1-4-9(5-2-7)6-3-8(11)12/h1-6H2,(H,11,12)
InChIKeyKSZMKXRXTHUYJA-UHFFFAOYSA-N
XLogP-2.63
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-2.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Piperidinepropionic acid, hydrochloride
CID 517462
CID 4608507
CID 4608507
Methyl 3-piperidin-1-ium-1-ylpropanoate
CID 5151976
2-(4-Oxopiperidin-1-ium-1-yl)acetate
CID 7016486
Piperidin-4-one;propanoic acid
CID 19044824
2,2-Dimethyl-3-piperidin-1-ium-1-ylpropanoate
CID 42232759
2,2-Dimethyl-3-(4-oxopiperidin-1-ium-1-yl)propanoate
CID 42306846
1-Methanidylpiperidin-1-ium-4-one
CID 59130958
1-Methylpiperidin-1-ium;propanoate
CID 68634209
Acetic acid;piperidin-4-one
CID 69557843
2-Oxopropanoate;piperidin-1-ium
CID 139301627
3-Piperidin-1-ium-1-ylpropanoic acid
CID 140437714

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxopiperidin-1-ium-1-yl)propanoate?
The IUPAC name of 3-(4-oxopiperidin-1-ium-1-yl)propanoate (CID 42233131) is 3-(4-oxopiperidin-1-ium-1-yl)propanoate.
What is the SMILES notation for 3-(4-oxopiperidin-1-ium-1-yl)propanoate?
The canonical SMILES for 3-(4-oxopiperidin-1-ium-1-yl)propanoate is O=C([O-])CC[NH+]1CCC(=O)CC1.
What is the InChIKey of 3-(4-oxopiperidin-1-ium-1-yl)propanoate?
The InChIKey is KSZMKXRXTHUYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c10-7-1-4-9(5-2-7)6-3-8(11)12/h1-6H2,(H,11,12).
What are the key properties of 3-(4-oxopiperidin-1-ium-1-yl)propanoate?
3-(4-oxopiperidin-1-ium-1-yl)propanoate has a molecular weight of 171.20 g/mol, XLogP of -2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxopiperidin-1-ium-1-yl)propanoate is sourced from PubChem (CID 42233131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).