3-[3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid

C16H18FNO2 — CID 79709150

IUPAC3-[3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)cc(CN2CC3CCC2C3)c1
InChIInChI=1S/C16H18FNO2/c17-14-6-11(2-4-16(19)20)5-13(7-14)10-18-9-12-1-3-15(18)8-12/h2,4-7,12,15H,1,3,8-10H2,(H,19,20)
InChIKeySWALOKXXJGWCOM-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.91
Rot. Bonds4

About 3-[3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid

3-[3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid (PubChem CID 79709150) has the molecular formula C16H18FNO2 and a molecular weight of 275.32 g/mol. Its IUPAC name is 3-[3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
PubChem CID79709150
Molecular FormulaC16H18FNO2
Molecular Weight275.32 g/mol
Exact Mass275.13
IUPAC Name3-[3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(F)cc(CN2CC3CCC2C3)c1
InChIInChI=1S/C16H18FNO2/c17-14-6-11(2-4-16(19)20)5-13(7-14)10-18-9-12-1-3-15(18)8-12/h2,4-7,12,15H,1,3,8-10H2,(H,19,20)
InChIKeySWALOKXXJGWCOM-UHFFFAOYSA-N
XLogP2.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid (CID 79709150) is 3-[3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(F)cc(CN2CC3CCC2C3)c1.
What is the InChIKey of 3-[3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is SWALOKXXJGWCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2/c17-14-6-11(2-4-16(19)20)5-13(7-14)10-18-9-12-1-3-15(18)8-12/h2,4-7,12,15H,1,3,8-10H2,(H,19,20).
What are the key properties of 3-[3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid?
3-[3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 275.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 79709150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).