1,1-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate

C14H23F2NO2 — CID 70657721

IUPAC1,1-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(F)(F)OC(=O)N1C2CCC1CC(C(C)(C)C)C2
InChIInChI=1S/C14H23F2NO2/c1-13(2,3)9-7-10-5-6-11(8-9)17(10)12(18)19-14(4,15)16/h9-11H,5-8H2,1-4H3
InChIKeyCNFBMUVQHWIZDE-UHFFFAOYSA-N
MW275.34 g/mol
LogP4.02
Rot. Bonds1

About 1,1-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate

1,1-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 70657721) has the molecular formula C14H23F2NO2 and a molecular weight of 275.34 g/mol. Its IUPAC name is 1,1-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name1,1-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID70657721
Molecular FormulaC14H23F2NO2
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Name1,1-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(F)(F)OC(=O)N1C2CCC1CC(C(C)(C)C)C2
InChIInChI=1S/C14H23F2NO2/c1-13(2,3)9-7-10-5-6-11(8-9)17(10)12(18)19-14(4,15)16/h9-11H,5-8H2,1-4H3
InChIKeyCNFBMUVQHWIZDE-UHFFFAOYSA-N
XLogP4.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 1,1-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 70657721) is 1,1-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 1,1-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 1,1-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(F)(F)OC(=O)N1C2CCC1CC(C(C)(C)C)C2.
What is the InChIKey of 1,1-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CNFBMUVQHWIZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2NO2/c1-13(2,3)9-7-10-5-6-11(8-9)17(10)12(18)19-14(4,15)16/h9-11H,5-8H2,1-4H3.
What are the key properties of 1,1-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate?
1,1-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 275.34 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoroethyl 3-tert-butyl-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 70657721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).