methyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C15H17F2NO2 — CID 22896853

IUPACmethyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC1c1ccc(F)c(F)c1)N2
InChIInChI=1S/C15H17F2NO2/c1-20-15(19)14-10(7-9-3-5-13(14)18-9)8-2-4-11(16)12(17)6-8/h2,4,6,9-10,13-14,18H,3,5,7H2,1H3
InChIKeyKULAZXNGMPXIEL-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.36
Rot. Bonds2

About methyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 22896853) has the molecular formula C15H17F2NO2 and a molecular weight of 281.30 g/mol. Its IUPAC name is methyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID22896853
Molecular FormulaC15H17F2NO2
Molecular Weight281.30 g/mol
Exact Mass281.12
IUPAC Namemethyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)C1C2CCC(CC1c1ccc(F)c(F)c1)N2
InChIInChI=1S/C15H17F2NO2/c1-20-15(19)14-10(7-9-3-5-13(14)18-9)8-2-4-11(16)12(17)6-8/h2,4,6,9-10,13-14,18H,3,5,7H2,1H3
InChIKeyKULAZXNGMPXIEL-UHFFFAOYSA-N
XLogP2.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 22896853) is methyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)C1C2CCC(CC1c1ccc(F)c(F)c1)N2.
What is the InChIKey of methyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is KULAZXNGMPXIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO2/c1-20-15(19)14-10(7-9-3-5-13(14)18-9)8-2-4-11(16)12(17)6-8/h2,4,6,9-10,13-14,18H,3,5,7H2,1H3.
What are the key properties of methyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 281.30 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 22896853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).