3-[(2-fluoro-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

C16H20FNO3 — CID 104792755

IUPAC3-[(2-fluoro-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cccc(CNC2C3CCC(C3)C2C(=O)O)c1F
InChIInChI=1S/C16H20FNO3/c1-21-12-4-2-3-11(14(12)17)8-18-15-10-6-5-9(7-10)13(15)16(19)20/h2-4,9-10,13,15,18H,5-8H2,1H3,(H,19,20)
InChIKeyQFIZEKHOKNMYQR-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.42
Rot. Bonds5

About 3-[(2-fluoro-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[(2-fluoro-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 104792755) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 3-[(2-fluoro-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-fluoro-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID104792755
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name3-[(2-fluoro-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cccc(CNC2C3CCC(C3)C2C(=O)O)c1F
InChIInChI=1S/C16H20FNO3/c1-21-12-4-2-3-11(14(12)17)8-18-15-10-6-5-9(7-10)13(15)16(19)20/h2-4,9-10,13,15,18H,5-8H2,1H3,(H,19,20)
InChIKeyQFIZEKHOKNMYQR-UHFFFAOYSA-N
XLogP2.42
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(2-fluoro-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 104792755) is 3-[(2-fluoro-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(2-fluoro-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(2-fluoro-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid is COc1cccc(CNC2C3CCC(C3)C2C(=O)O)c1F.
What is the InChIKey of 3-[(2-fluoro-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QFIZEKHOKNMYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-21-12-4-2-3-11(14(12)17)8-18-15-10-6-5-9(7-10)13(15)16(19)20/h2-4,9-10,13,15,18H,5-8H2,1H3,(H,19,20).
What are the key properties of 3-[(2-fluoro-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(2-fluoro-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 293.34 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-methoxyphenyl)methylamino]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 104792755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).