tert-butyl (E)-3-(5-imidazol-1-yl-6-methoxy-2-pyridinyl)prop-2-enoate

C16H19N3O3 — CID 66839426

IUPACtert-butyl (E)-3-(5-imidazol-1-yl-6-methoxy-2-pyridinyl)prop-2-enoate
SMILESCOc1nc(/C=C/C(=O)OC(C)(C)C)ccc1-n1ccnc1
InChIInChI=1S/C16H19N3O3/c1-16(2,3)22-14(20)8-6-12-5-7-13(15(18-12)21-4)19-10-9-17-11-19/h5-11H,1-4H3/b8-6+
InChIKeyOPYOHPLJHCXYPH-SOFGYWHQSA-N
MW301.35 g/mol
LogP2.63
Rot. Bonds4

About tert-butyl (E)-3-(5-imidazol-1-yl-6-methoxy-2-pyridinyl)prop-2-enoate

tert-butyl (E)-3-(5-imidazol-1-yl-6-methoxy-2-pyridinyl)prop-2-enoate (PubChem CID 66839426) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is tert-butyl (E)-3-(5-imidazol-1-yl-6-methoxy-2-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(5-imidazol-1-yl-6-methoxy-2-pyridinyl)prop-2-enoate
PubChem CID66839426
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nametert-butyl (E)-3-(5-imidazol-1-yl-6-methoxy-2-pyridinyl)prop-2-enoate
SMILESCOc1nc(/C=C/C(=O)OC(C)(C)C)ccc1-n1ccnc1
InChIInChI=1S/C16H19N3O3/c1-16(2,3)22-14(20)8-6-12-5-7-13(15(18-12)21-4)19-10-9-17-11-19/h5-11H,1-4H3/b8-6+
InChIKeyOPYOHPLJHCXYPH-SOFGYWHQSA-N
XLogP2.63
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl (E)-3-(5-imidazol-1-yl-6-methoxy-2-pyridinyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(5-imidazol-1-yl-6-methoxy-2-pyridinyl)prop-2-enoate (CID 66839426) is tert-butyl (E)-3-(5-imidazol-1-yl-6-methoxy-2-pyridinyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(5-imidazol-1-yl-6-methoxy-2-pyridinyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(5-imidazol-1-yl-6-methoxy-2-pyridinyl)prop-2-enoate is COc1nc(/C=C/C(=O)OC(C)(C)C)ccc1-n1ccnc1.
What is the InChIKey of tert-butyl (E)-3-(5-imidazol-1-yl-6-methoxy-2-pyridinyl)prop-2-enoate?
The InChIKey is OPYOHPLJHCXYPH-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-16(2,3)22-14(20)8-6-12-5-7-13(15(18-12)21-4)19-10-9-17-11-19/h5-11H,1-4H3/b8-6+.
What are the key properties of tert-butyl (E)-3-(5-imidazol-1-yl-6-methoxy-2-pyridinyl)prop-2-enoate?
tert-butyl (E)-3-(5-imidazol-1-yl-6-methoxy-2-pyridinyl)prop-2-enoate has a molecular weight of 301.35 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(5-imidazol-1-yl-6-methoxy-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 66839426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).