(E)-3-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridinyl]prop-2-enoic acid

C12H13FN2O3 — CID 175184878

IUPAC(E)-3-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridinyl]prop-2-enoic acid
SMILESNC/C(=C\F)COc1ccc(/C=C/C(=O)O)nc1
InChIInChI=1S/C12H13FN2O3/c13-5-9(6-14)8-18-11-3-1-10(15-7-11)2-4-12(16)17/h1-5,7H,6,8,14H2,(H,16,17)/b4-2+,9-5+
InChIKeyFCRZHMGLXBWAJX-UDBWGUGXSA-N
MW252.25 g/mol
LogP1.37
Rot. Bonds6

About (E)-3-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridinyl]prop-2-enoic acid

(E)-3-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridinyl]prop-2-enoic acid (PubChem CID 175184878) has the molecular formula C12H13FN2O3 and a molecular weight of 252.25 g/mol. Its IUPAC name is (E)-3-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridinyl]prop-2-enoic acid
PubChem CID175184878
Molecular FormulaC12H13FN2O3
Molecular Weight252.25 g/mol
Exact Mass252.09
IUPAC Name(E)-3-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridinyl]prop-2-enoic acid
SMILESNC/C(=C\F)COc1ccc(/C=C/C(=O)O)nc1
InChIInChI=1S/C12H13FN2O3/c13-5-9(6-14)8-18-11-3-1-10(15-7-11)2-4-12(16)17/h1-5,7H,6,8,14H2,(H,16,17)/b4-2+,9-5+
InChIKeyFCRZHMGLXBWAJX-UDBWGUGXSA-N
XLogP1.37
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.37
H-Bond Donors ≤ 52
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 (E)-3-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridinyl]prop-2-enoic acid (CID 175184878) is (E)-3-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridinyl]prop-2-enoic acid is NC/C(=C\F)COc1ccc(/C=C/C(=O)O)nc1.
What is the InChIKey of (E)-3-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is FCRZHMGLXBWAJX-UDBWGUGXSA-N. The full InChI is InChI=1S/C12H13FN2O3/c13-5-9(6-14)8-18-11-3-1-10(15-7-11)2-4-12(16)17/h1-5,7H,6,8,14H2,(H,16,17)/b4-2+,9-5+.
What are the key properties of (E)-3-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 252.25 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 175184878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).