(E)-3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid

C15H16FNO3 — CID 106531568

IUPAC(E)-3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)cc(N2CC3CCC(C2)O3)c1
InChIInChI=1S/C15H16FNO3/c16-11-5-10(1-4-15(18)19)6-12(7-11)17-8-13-2-3-14(9-17)20-13/h1,4-7,13-14H,2-3,8-9H2,(H,18,19)/b4-1+
InChIKeyZSMHCYLLJUQCJE-DAFODLJHSA-N
MW277.29 g/mol
LogP2.29
Rot. Bonds3

About (E)-3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid (PubChem CID 106531568) has the molecular formula C15H16FNO3 and a molecular weight of 277.29 g/mol. Its IUPAC name is (E)-3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid
PubChem CID106531568
Molecular FormulaC15H16FNO3
Molecular Weight277.29 g/mol
Exact Mass277.11
IUPAC Name(E)-3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)cc(N2CC3CCC(C2)O3)c1
InChIInChI=1S/C15H16FNO3/c16-11-5-10(1-4-15(18)19)6-12(7-11)17-8-13-2-3-14(9-17)20-13/h1,4-7,13-14H,2-3,8-9H2,(H,18,19)/b4-1+
InChIKeyZSMHCYLLJUQCJE-DAFODLJHSA-N
XLogP2.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid (CID 106531568) is (E)-3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(F)cc(N2CC3CCC(C2)O3)c1.
What is the InChIKey of (E)-3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid?
The InChIKey is ZSMHCYLLJUQCJE-DAFODLJHSA-N. The full InChI is InChI=1S/C15H16FNO3/c16-11-5-10(1-4-15(18)19)6-12(7-11)17-8-13-2-3-14(9-17)20-13/h1,4-7,13-14H,2-3,8-9H2,(H,18,19)/b4-1+.
What are the key properties of (E)-3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid has a molecular weight of 277.29 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 106531568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).