methyl 4-[2-azabicyclo[3.2.0]heptan-5-yl(methyl)amino]-2-fluorobenzoate

C15H19FN2O2 — CID 177335095

IUPACmethyl 4-[2-azabicyclo[3.2.0]heptan-5-yl(methyl)amino]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(N(C)C23CCNC2CC3)cc1F
InChIInChI=1S/C15H19FN2O2/c1-18(15-6-5-13(15)17-8-7-15)10-3-4-11(12(16)9-10)14(19)20-2/h3-4,9,13,17H,5-8H2,1-2H3
InChIKeyJIFYRMYPYHERGM-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.94
Rot. Bonds3

About methyl 4-[2-azabicyclo[3.2.0]heptan-5-yl(methyl)amino]-2-fluorobenzoate

methyl 4-[2-azabicyclo[3.2.0]heptan-5-yl(methyl)amino]-2-fluorobenzoate (PubChem CID 177335095) has the molecular formula C15H19FN2O2 and a molecular weight of 278.33 g/mol. Its IUPAC name is methyl 4-[2-azabicyclo[3.2.0]heptan-5-yl(methyl)amino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-azabicyclo[3.2.0]heptan-5-yl(methyl)amino]-2-fluorobenzoate
PubChem CID177335095
Molecular FormulaC15H19FN2O2
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Namemethyl 4-[2-azabicyclo[3.2.0]heptan-5-yl(methyl)amino]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(N(C)C23CCNC2CC3)cc1F
InChIInChI=1S/C15H19FN2O2/c1-18(15-6-5-13(15)17-8-7-15)10-3-4-11(12(16)9-10)14(19)20-2/h3-4,9,13,17H,5-8H2,1-2H3
InChIKeyJIFYRMYPYHERGM-UHFFFAOYSA-N
XLogP1.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[2-azabicyclo[3.2.0]heptan-5-yl(methyl)amino]-2-fluorobenzoate with MolForge

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Related Compounds

methyl 4-(3,5-dicyclopropyl-N-methylanilino)-2-fluorobenzoate
CID 156776239
methyl 2-fluoro-4-[[methyl(piperidin-4-yl)amino]methyl]benzoate
CID 106699120
methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate
CID 90436246
methyl 4-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluorobenzoate
CID 155600633
methyl 4-(8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzoate
CID 176578719
methyl 4-[[cyclobutylmethyl(methyl)amino]methyl]-2-fluorobenzoate
CID 103749430
4-[(4,4-dimethylcyclohexyl)-methylamino]-2-fluorobenzoic acid
CID 115485553
methyl 2-fluoro-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 176915001
methyl 2-[(2S)-azetidin-2-yl]-5-fluorobenzoate
CID 131550925
methyl 4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-fluorobenzoate
CID 103749438
CID 66666881
CID 66666881
methyl 2-fluoro-4-prop-1-en-2-ylbenzoate
CID 171572331

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-azabicyclo[3.2.0]heptan-5-yl(methyl)amino]-2-fluorobenzoate?
The IUPAC name of methyl 4-[2-azabicyclo[3.2.0]heptan-5-yl(methyl)amino]-2-fluorobenzoate (CID 177335095) is methyl 4-[2-azabicyclo[3.2.0]heptan-5-yl(methyl)amino]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[2-azabicyclo[3.2.0]heptan-5-yl(methyl)amino]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[2-azabicyclo[3.2.0]heptan-5-yl(methyl)amino]-2-fluorobenzoate is COC(=O)c1ccc(N(C)C23CCNC2CC3)cc1F.
What is the InChIKey of methyl 4-[2-azabicyclo[3.2.0]heptan-5-yl(methyl)amino]-2-fluorobenzoate?
The InChIKey is JIFYRMYPYHERGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2/c1-18(15-6-5-13(15)17-8-7-15)10-3-4-11(12(16)9-10)14(19)20-2/h3-4,9,13,17H,5-8H2,1-2H3.
What are the key properties of methyl 4-[2-azabicyclo[3.2.0]heptan-5-yl(methyl)amino]-2-fluorobenzoate?
methyl 4-[2-azabicyclo[3.2.0]heptan-5-yl(methyl)amino]-2-fluorobenzoate has a molecular weight of 278.33 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-azabicyclo[3.2.0]heptan-5-yl(methyl)amino]-2-fluorobenzoate is sourced from PubChem (CID 177335095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).