ethyl 3-(pyridin-3-ylamino)but-2-enoate

C11H14N2O2 — CID 67916527

IUPACethyl 3-(pyridin-3-ylamino)but-2-enoate
SMILESCCOC(=O)C=C(C)Nc1cccnc1
InChIInChI=1S/C11H14N2O2/c1-3-15-11(14)7-9(2)13-10-5-4-6-12-8-10/h4-8,13H,3H2,1-2H3
InChIKeyWIPXSUGURJAXHW-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.96
Rot. Bonds4

About ethyl 3-(pyridin-3-ylamino)but-2-enoate

ethyl 3-(pyridin-3-ylamino)but-2-enoate (PubChem CID 67916527) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl 3-(pyridin-3-ylamino)but-2-enoate.

Molecular Properties

Compound Nameethyl 3-(pyridin-3-ylamino)but-2-enoate
PubChem CID67916527
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Nameethyl 3-(pyridin-3-ylamino)but-2-enoate
SMILESCCOC(=O)C=C(C)Nc1cccnc1
InChIInChI=1S/C11H14N2O2/c1-3-15-11(14)7-9(2)13-10-5-4-6-12-8-10/h4-8,13H,3H2,1-2H3
InChIKeyWIPXSUGURJAXHW-UHFFFAOYSA-N
XLogP1.96
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl 3-(pyridin-3-ylamino)but-2-enoate?
The IUPAC name of ethyl 3-(pyridin-3-ylamino)but-2-enoate (CID 67916527) is ethyl 3-(pyridin-3-ylamino)but-2-enoate.
What is the SMILES notation for ethyl 3-(pyridin-3-ylamino)but-2-enoate?
The canonical SMILES for ethyl 3-(pyridin-3-ylamino)but-2-enoate is CCOC(=O)C=C(C)Nc1cccnc1.
What is the InChIKey of ethyl 3-(pyridin-3-ylamino)but-2-enoate?
The InChIKey is WIPXSUGURJAXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-3-15-11(14)7-9(2)13-10-5-4-6-12-8-10/h4-8,13H,3H2,1-2H3.
What are the key properties of ethyl 3-(pyridin-3-ylamino)but-2-enoate?
ethyl 3-(pyridin-3-ylamino)but-2-enoate has a molecular weight of 206.24 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(pyridin-3-ylamino)but-2-enoate is sourced from PubChem (CID 67916527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).