tert-butyl 3-[[4-bromo-3-(fluoromethyl)benzoyl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H28BrFN2O3 — CID 171784330

IUPACtert-butyl 3-[[4-bromo-3-(fluoromethyl)benzoyl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(C(=O)c1ccc(Br)c(CF)c1)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H28BrFN2O3/c1-21(2,3)28-20(27)25-15-6-7-16(25)11-17(10-15)24(4)19(26)13-5-8-18(22)14(9-13)12-23/h5,8-9,15-17H,6-7,10-12H2,1-4H3
InChIKeyINCFDXQLBCTZKP-UHFFFAOYSA-N
MW455.37 g/mol
LogP4.92
Rot. Bonds3

About tert-butyl 3-[[4-bromo-3-(fluoromethyl)benzoyl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[[4-bromo-3-(fluoromethyl)benzoyl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171784330) has the molecular formula C21H28BrFN2O3 and a molecular weight of 455.37 g/mol. Its IUPAC name is tert-butyl 3-[[4-bromo-3-(fluoromethyl)benzoyl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-bromo-3-(fluoromethyl)benzoyl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171784330
Molecular FormulaC21H28BrFN2O3
Molecular Weight455.37 g/mol
Exact Mass454.13
IUPAC Nametert-butyl 3-[[4-bromo-3-(fluoromethyl)benzoyl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(C(=O)c1ccc(Br)c(CF)c1)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H28BrFN2O3/c1-21(2,3)28-20(27)25-15-6-7-16(25)11-17(10-15)24(4)19(26)13-5-8-18(22)14(9-13)12-23/h5,8-9,15-17H,6-7,10-12H2,1-4H3
InChIKeyINCFDXQLBCTZKP-UHFFFAOYSA-N
XLogP4.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[[4-bromo-3-(fluoromethyl)benzoyl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,5R)-3-[(5-bromo-6-methoxycarbonyl-2-pyridinyl)-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175900446
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75387475
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl 3-[methyl(oxan-4-ylmethyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 102560556
tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232452
tert-butyl 3-[methyl-[4-[1-methyl-2-(2-methylthieno[2,3-d]pyrimidin-4-yl)cyclopropyl]benzoyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171784263
tert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69446830
tert-butyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942947
tert-butyl (1S,5R)-3-[3-chloro-2-fluoro-5-(fluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 118361873
tert-butyl 3-(2-naphthalen-2-ylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948961
tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949186
tert-butyl 3-(dimethylcarbamoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 118450572

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-bromo-3-(fluoromethyl)benzoyl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[[4-bromo-3-(fluoromethyl)benzoyl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171784330) is tert-butyl 3-[[4-bromo-3-(fluoromethyl)benzoyl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-bromo-3-(fluoromethyl)benzoyl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-bromo-3-(fluoromethyl)benzoyl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CN(C(=O)c1ccc(Br)c(CF)c1)C1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[4-bromo-3-(fluoromethyl)benzoyl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is INCFDXQLBCTZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrFN2O3/c1-21(2,3)28-20(27)25-15-6-7-16(25)11-17(10-15)24(4)19(26)13-5-8-18(22)14(9-13)12-23/h5,8-9,15-17H,6-7,10-12H2,1-4H3.
What are the key properties of tert-butyl 3-[[4-bromo-3-(fluoromethyl)benzoyl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[[4-bromo-3-(fluoromethyl)benzoyl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 455.37 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-bromo-3-(fluoromethyl)benzoyl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171784330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).