[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate

C18H22FNO3 — CID 4287753

IUPAC[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
SMILESCC(NC(=O)COC(=O)c1ccccc1F)C1CC2CCC1C2
InChIInChI=1S/C18H22FNO3/c1-11(15-9-12-6-7-13(15)8-12)20-17(21)10-23-18(22)14-4-2-3-5-16(14)19/h2-5,11-13,15H,6-10H2,1H3,(H,20,21)
InChIKeyCLQZHPGGLYTJNT-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.92
Rot. Bonds5

About [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate

[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate (PubChem CID 4287753) has the molecular formula C18H22FNO3 and a molecular weight of 319.38 g/mol. Its IUPAC name is [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
PubChem CID4287753
Molecular FormulaC18H22FNO3
Molecular Weight319.38 g/mol
Exact Mass319.16
IUPAC Name[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
SMILESCC(NC(=O)COC(=O)c1ccccc1F)C1CC2CCC1C2
InChIInChI=1S/C18H22FNO3/c1-11(15-9-12-6-7-13(15)8-12)20-17(21)10-23-18(22)14-4-2-3-5-16(14)19/h2-5,11-13,15H,6-10H2,1H3,(H,20,21)
InChIKeyCLQZHPGGLYTJNT-UHFFFAOYSA-N
XLogP2.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 98443065
[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 98443064
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 4199382
2-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethoxy]benzamide
CID 98688995
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 98285393
[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 98590980
[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 98411545
[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate
CID 98292307
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-phenoxyacetamide
CID 2932687
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 98285207
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 3878614
[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 98266301

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate?
The IUPAC name of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate (CID 4287753) is [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate.
What is the SMILES notation for [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate?
The canonical SMILES for [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate is CC(NC(=O)COC(=O)c1ccccc1F)C1CC2CCC1C2.
What is the InChIKey of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate?
The InChIKey is CLQZHPGGLYTJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO3/c1-11(15-9-12-6-7-13(15)8-12)20-17(21)10-23-18(22)14-4-2-3-5-16(14)19/h2-5,11-13,15H,6-10H2,1H3,(H,20,21).
What are the key properties of [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate?
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate has a molecular weight of 319.38 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate is sourced from PubChem (CID 4287753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).