methyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate

C15H18FNO2 — CID 61308025

IUPACmethyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC2CC3CCC2C3)c1
InChIInChI=1S/C15H18FNO2/c1-19-15(18)11-4-5-12(16)14(8-11)17-13-7-9-2-3-10(13)6-9/h4-5,8-10,13,17H,2-3,6-7H2,1H3
InChIKeyKFHDZWXOISOBCI-UHFFFAOYSA-N
MW263.31 g/mol
LogP3.21
Rot. Bonds3

About methyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate

methyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate (PubChem CID 61308025) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is methyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate
PubChem CID61308025
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Namemethyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(NC2CC3CCC2C3)c1
InChIInChI=1S/C15H18FNO2/c1-19-15(18)11-4-5-12(16)14(8-11)17-13-7-9-2-3-10(13)6-9/h4-5,8-10,13,17H,2-3,6-7H2,1H3
InChIKeyKFHDZWXOISOBCI-UHFFFAOYSA-N
XLogP3.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate?
The IUPAC name of methyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate (CID 61308025) is methyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate.
What is the SMILES notation for methyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate?
The canonical SMILES for methyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate is COC(=O)c1ccc(F)c(NC2CC3CCC2C3)c1.
What is the InChIKey of methyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate?
The InChIKey is KFHDZWXOISOBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2/c1-19-15(18)11-4-5-12(16)14(8-11)17-13-7-9-2-3-10(13)6-9/h4-5,8-10,13,17H,2-3,6-7H2,1H3.
What are the key properties of methyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate?
methyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate has a molecular weight of 263.31 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bicyclo[2.2.1]heptanylamino)-4-fluorobenzoate is sourced from PubChem (CID 61308025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).