tert-butyl 3-[2-(difluoromethoxy)-6-fluorobenzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H24F3NO4 — CID 171949236

IUPACtert-butyl 3-[2-(difluoromethoxy)-6-fluorobenzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)c1c(F)cccc1OC(F)F)C2
InChIInChI=1S/C20H24F3NO4/c1-20(2,3)28-19(26)24-12-7-8-13(24)10-11(9-12)17(25)16-14(21)5-4-6-15(16)27-18(22)23/h4-6,11-13,18H,7-10H2,1-3H3
InChIKeyWVRNOYKMWSDLEA-UHFFFAOYSA-N
MW399.41 g/mol
LogP4.79
Rot. Bonds4

About tert-butyl 3-[2-(difluoromethoxy)-6-fluorobenzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-(difluoromethoxy)-6-fluorobenzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171949236) has the molecular formula C20H24F3NO4 and a molecular weight of 399.41 g/mol. Its IUPAC name is tert-butyl 3-[2-(difluoromethoxy)-6-fluorobenzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(difluoromethoxy)-6-fluorobenzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171949236
Molecular FormulaC20H24F3NO4
Molecular Weight399.41 g/mol
Exact Mass399.17
IUPAC Nametert-butyl 3-[2-(difluoromethoxy)-6-fluorobenzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(C(=O)c1c(F)cccc1OC(F)F)C2
InChIInChI=1S/C20H24F3NO4/c1-20(2,3)28-19(26)24-12-7-8-13(24)10-11(9-12)17(25)16-14(21)5-4-6-15(16)27-18(22)23/h4-6,11-13,18H,7-10H2,1-3H3
InChIKeyWVRNOYKMWSDLEA-UHFFFAOYSA-N
XLogP4.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2,6-dimethoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941064
tert-butyl 3-(2,3,4,5,6-pentafluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949736
tert-butyl 3-(4-fluoronaphthalene-1-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949011
tert-butyl 3-(2-propan-2-yloxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940756
tert-butyl 3-(3-methoxypyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943496
tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948212
tert-butyl 7-[4-(difluoromethoxy)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940419
tert-butyl 3-(4,5-difluoro-2-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940534
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
CID 107091983
tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949186
tert-butyl 3-[2-(cyclopropylmethoxy)-5-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943233
tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941437

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(difluoromethoxy)-6-fluorobenzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-(difluoromethoxy)-6-fluorobenzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171949236) is tert-butyl 3-[2-(difluoromethoxy)-6-fluorobenzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(difluoromethoxy)-6-fluorobenzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(difluoromethoxy)-6-fluorobenzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(C(=O)c1c(F)cccc1OC(F)F)C2.
What is the InChIKey of tert-butyl 3-[2-(difluoromethoxy)-6-fluorobenzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is WVRNOYKMWSDLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3NO4/c1-20(2,3)28-19(26)24-12-7-8-13(24)10-11(9-12)17(25)16-14(21)5-4-6-15(16)27-18(22)23/h4-6,11-13,18H,7-10H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(difluoromethoxy)-6-fluorobenzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[2-(difluoromethoxy)-6-fluorobenzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 399.41 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(difluoromethoxy)-6-fluorobenzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171949236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).