ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-propanoylselanylpropanoate

C14H20N2O3Se — CID 66563231

IUPACethyl 2-[(6-amino-3-pyridinyl)methyl]-3-propanoylselanylpropanoate
SMILESCCOC(=O)C(C[Se]C(=O)CC)Cc1ccc(N)nc1
InChIInChI=1S/C14H20N2O3Se/c1-3-13(17)20-9-11(14(18)19-4-2)7-10-5-6-12(15)16-8-10/h5-6,8,11H,3-4,7,9H2,1-2H3,(H2,15,16)
InChIKeyUHQFZYXCXBJDLU-UHFFFAOYSA-N
MW343.29 g/mol
LogP1.44
Rot. Bonds8

About ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-propanoylselanylpropanoate

ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-propanoylselanylpropanoate (PubChem CID 66563231) has the molecular formula C14H20N2O3Se and a molecular weight of 343.29 g/mol. Its IUPAC name is ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-propanoylselanylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(6-amino-3-pyridinyl)methyl]-3-propanoylselanylpropanoate
PubChem CID66563231
Molecular FormulaC14H20N2O3Se
Molecular Weight343.29 g/mol
Exact Mass344.06
IUPAC Nameethyl 2-[(6-amino-3-pyridinyl)methyl]-3-propanoylselanylpropanoate
SMILESCCOC(=O)C(C[Se]C(=O)CC)Cc1ccc(N)nc1
InChIInChI=1S/C14H20N2O3Se/c1-3-13(17)20-9-11(14(18)19-4-2)7-10-5-6-12(15)16-8-10/h5-6,8,11H,3-4,7,9H2,1-2H3,(H2,15,16)
InChIKeyUHQFZYXCXBJDLU-UHFFFAOYSA-N
XLogP1.44
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-propanoylselanylpropanoate?
The IUPAC name of ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-propanoylselanylpropanoate (CID 66563231) is ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-propanoylselanylpropanoate.
What is the SMILES notation for ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-propanoylselanylpropanoate?
The canonical SMILES for ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-propanoylselanylpropanoate is CCOC(=O)C(C[Se]C(=O)CC)Cc1ccc(N)nc1.
What is the InChIKey of ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-propanoylselanylpropanoate?
The InChIKey is UHQFZYXCXBJDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3Se/c1-3-13(17)20-9-11(14(18)19-4-2)7-10-5-6-12(15)16-8-10/h5-6,8,11H,3-4,7,9H2,1-2H3,(H2,15,16).
What are the key properties of ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-propanoylselanylpropanoate?
ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-propanoylselanylpropanoate has a molecular weight of 343.29 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-amino-3-pyridinyl)methyl]-3-propanoylselanylpropanoate is sourced from PubChem (CID 66563231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).