methyl (E)-3-amino-2-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enoate

C15H13FN2O2 — CID 176959338

IUPACmethyl (E)-3-amino-2-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C(=C/N)c1ccc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C15H13FN2O2/c1-20-15(19)13(8-17)14-7-4-11(9-18-14)10-2-5-12(16)6-3-10/h2-9H,17H2,1H3/b13-8+
InChIKeyYACPJDYPLWFQHU-MDWZMJQESA-N
MW272.28 g/mol
LogP2.36
Rot. Bonds3

About methyl (E)-3-amino-2-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enoate

methyl (E)-3-amino-2-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enoate (PubChem CID 176959338) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is methyl (E)-3-amino-2-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-amino-2-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enoate
PubChem CID176959338
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Namemethyl (E)-3-amino-2-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enoate
SMILESCOC(=O)/C(=C/N)c1ccc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C15H13FN2O2/c1-20-15(19)13(8-17)14-7-4-11(9-18-14)10-2-5-12(16)6-3-10/h2-9H,17H2,1H3/b13-8+
InChIKeyYACPJDYPLWFQHU-MDWZMJQESA-N
XLogP2.36
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.36
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 methyl (E)-3-amino-2-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-amino-2-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enoate (CID 176959338) is methyl (E)-3-amino-2-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-amino-2-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-amino-2-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enoate is COC(=O)/C(=C/N)c1ccc(-c2ccc(F)cc2)cn1.
What is the InChIKey of methyl (E)-3-amino-2-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enoate?
The InChIKey is YACPJDYPLWFQHU-MDWZMJQESA-N. The full InChI is InChI=1S/C15H13FN2O2/c1-20-15(19)13(8-17)14-7-4-11(9-18-14)10-2-5-12(16)6-3-10/h2-9H,17H2,1H3/b13-8+.
What are the key properties of methyl (E)-3-amino-2-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enoate?
methyl (E)-3-amino-2-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enoate has a molecular weight of 272.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-amino-2-[5-(4-fluorophenyl)-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 176959338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).