3-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

C16H20FNO3 — CID 65069457

IUPAC3-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(NC1C2CCC(C2)C1C(=O)O)c1ccc(F)cc1O
InChIInChI=1S/C16H20FNO3/c1-8(12-5-4-11(17)7-13(12)19)18-15-10-3-2-9(6-10)14(15)16(20)21/h4-5,7-10,14-15,18-19H,2-3,6H2,1H3,(H,20,21)
InChIKeyJARPHOGKEIVQAT-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.68
Rot. Bonds4

About 3-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 65069457) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID65069457
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name3-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(NC1C2CCC(C2)C1C(=O)O)c1ccc(F)cc1O
InChIInChI=1S/C16H20FNO3/c1-8(12-5-4-11(17)7-13(12)19)18-15-10-3-2-9(6-10)14(15)16(20)21/h4-5,7-10,14-15,18-19H,2-3,6H2,1H3,(H,20,21)
InChIKeyJARPHOGKEIVQAT-UHFFFAOYSA-N
XLogP2.68
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 65069457) is 3-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid is CC(NC1C2CCC(C2)C1C(=O)O)c1ccc(F)cc1O.
What is the InChIKey of 3-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is JARPHOGKEIVQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-8(12-5-4-11(17)7-13(12)19)18-15-10-3-2-9(6-10)14(15)16(20)21/h4-5,7-10,14-15,18-19H,2-3,6H2,1H3,(H,20,21).
What are the key properties of 3-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 293.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluoro-2-hydroxyphenyl)ethylamino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 65069457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).