1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidin-1-ium-4-carboxylate

C11H18N2O3 — CID 39246837

IUPAC1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidin-1-ium-4-carboxylate
SMILESC=CCNC(=O)C[NH+]1CCC(C(=O)[O-])CC1
InChIInChI=1S/C11H18N2O3/c1-2-5-12-10(14)8-13-6-3-9(4-7-13)11(15)16/h2,9H,1,3-8H2,(H,12,14)(H,15,16)
InChIKeyMGFIJDGNSPXPEO-UHFFFAOYSA-N
MW226.28 g/mol
LogP-2.67
Rot. Bonds5

About 1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidin-1-ium-4-carboxylate

1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidin-1-ium-4-carboxylate (PubChem CID 39246837) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidin-1-ium-4-carboxylate
PubChem CID39246837
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidin-1-ium-4-carboxylate
SMILESC=CCNC(=O)C[NH+]1CCC(C(=O)[O-])CC1
InChIInChI=1S/C11H18N2O3/c1-2-5-12-10(14)8-13-6-3-9(4-7-13)11(15)16/h2,9H,1,3-8H2,(H,12,14)(H,15,16)
InChIKeyMGFIJDGNSPXPEO-UHFFFAOYSA-N
XLogP-2.67
TPSA73.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-2.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of 1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidin-1-ium-4-carboxylate (CID 39246837) is 1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for 1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for 1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidin-1-ium-4-carboxylate is C=CCNC(=O)C[NH+]1CCC(C(=O)[O-])CC1.
What is the InChIKey of 1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is MGFIJDGNSPXPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-2-5-12-10(14)8-13-6-3-9(4-7-13)11(15)16/h2,9H,1,3-8H2,(H,12,14)(H,15,16).
What are the key properties of 1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidin-1-ium-4-carboxylate?
1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 226.28 g/mol, XLogP of -2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(prop-2-enylamino)ethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 39246837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).