2-ethyl-4-(piperidin-1-ylamino)but-2-enoic acid

C11H20N2O2 — CID 103261186

IUPAC2-ethyl-4-(piperidin-1-ylamino)but-2-enoic acid
SMILESCCC(=CCNN1CCCCC1)C(=O)O
InChIInChI=1S/C11H20N2O2/c1-2-10(11(14)15)6-7-12-13-8-4-3-5-9-13/h6,12H,2-5,7-9H2,1H3,(H,14,15)
InChIKeyCUVRBYVXUNKQLZ-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.40
Rot. Bonds5

About 2-ethyl-4-(piperidin-1-ylamino)but-2-enoic acid

2-ethyl-4-(piperidin-1-ylamino)but-2-enoic acid (PubChem CID 103261186) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-ethyl-4-(piperidin-1-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(piperidin-1-ylamino)but-2-enoic acid
PubChem CID103261186
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name2-ethyl-4-(piperidin-1-ylamino)but-2-enoic acid
SMILESCCC(=CCNN1CCCCC1)C(=O)O
InChIInChI=1S/C11H20N2O2/c1-2-10(11(14)15)6-7-12-13-8-4-3-5-9-13/h6,12H,2-5,7-9H2,1H3,(H,14,15)
InChIKeyCUVRBYVXUNKQLZ-UHFFFAOYSA-N
XLogP1.40
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(piperidin-1-ylamino)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(piperidin-1-ylamino)but-2-enoic acid (CID 103261186) is 2-ethyl-4-(piperidin-1-ylamino)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(piperidin-1-ylamino)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(piperidin-1-ylamino)but-2-enoic acid is CCC(=CCNN1CCCCC1)C(=O)O.
What is the InChIKey of 2-ethyl-4-(piperidin-1-ylamino)but-2-enoic acid?
The InChIKey is CUVRBYVXUNKQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-2-10(11(14)15)6-7-12-13-8-4-3-5-9-13/h6,12H,2-5,7-9H2,1H3,(H,14,15).
What are the key properties of 2-ethyl-4-(piperidin-1-ylamino)but-2-enoic acid?
2-ethyl-4-(piperidin-1-ylamino)but-2-enoic acid has a molecular weight of 212.29 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(piperidin-1-ylamino)but-2-enoic acid is sourced from PubChem (CID 103261186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).