(E)-3-[(3-oxo-3-piperidin-1-ylpropyl)amino]prop-2-enoic acid

C11H18N2O3 — CID 103263421

IUPAC(E)-3-[(3-oxo-3-piperidin-1-ylpropyl)amino]prop-2-enoic acid
SMILESO=C(O)/C=C/NCCC(=O)N1CCCCC1
InChIInChI=1S/C11H18N2O3/c14-10(13-8-2-1-3-9-13)4-6-12-7-5-11(15)16/h5,7,12H,1-4,6,8-9H2,(H,15,16)/b7-5+
InChIKeyAXAJBBQIEUDYLG-FNORWQNLSA-N
MW226.28 g/mol
LogP0.58
Rot. Bonds5

About (E)-3-[(3-oxo-3-piperidin-1-ylpropyl)amino]prop-2-enoic acid

(E)-3-[(3-oxo-3-piperidin-1-ylpropyl)amino]prop-2-enoic acid (PubChem CID 103263421) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is (E)-3-[(3-oxo-3-piperidin-1-ylpropyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(3-oxo-3-piperidin-1-ylpropyl)amino]prop-2-enoic acid
PubChem CID103263421
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name(E)-3-[(3-oxo-3-piperidin-1-ylpropyl)amino]prop-2-enoic acid
SMILESO=C(O)/C=C/NCCC(=O)N1CCCCC1
InChIInChI=1S/C11H18N2O3/c14-10(13-8-2-1-3-9-13)4-6-12-7-5-11(15)16/h5,7,12H,1-4,6,8-9H2,(H,15,16)/b7-5+
InChIKeyAXAJBBQIEUDYLG-FNORWQNLSA-N
XLogP0.58
TPSA69.64 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 ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3-oxo-3-piperidin-1-ylpropyl)amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(3-oxo-3-piperidin-1-ylpropyl)amino]prop-2-enoic acid (CID 103263421) is (E)-3-[(3-oxo-3-piperidin-1-ylpropyl)amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(3-oxo-3-piperidin-1-ylpropyl)amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(3-oxo-3-piperidin-1-ylpropyl)amino]prop-2-enoic acid is O=C(O)/C=C/NCCC(=O)N1CCCCC1.
What is the InChIKey of (E)-3-[(3-oxo-3-piperidin-1-ylpropyl)amino]prop-2-enoic acid?
The InChIKey is AXAJBBQIEUDYLG-FNORWQNLSA-N. The full InChI is InChI=1S/C11H18N2O3/c14-10(13-8-2-1-3-9-13)4-6-12-7-5-11(15)16/h5,7,12H,1-4,6,8-9H2,(H,15,16)/b7-5+.
What are the key properties of (E)-3-[(3-oxo-3-piperidin-1-ylpropyl)amino]prop-2-enoic acid?
(E)-3-[(3-oxo-3-piperidin-1-ylpropyl)amino]prop-2-enoic acid has a molecular weight of 226.28 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3-oxo-3-piperidin-1-ylpropyl)amino]prop-2-enoic acid is sourced from PubChem (CID 103263421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).