tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H24Br2N2O2 — CID 113232452

IUPACtert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(Nc1ccc(Br)cc1Br)C2
InChIInChI=1S/C18H24Br2N2O2/c1-18(2,3)24-17(23)22-13-5-6-14(22)10-12(9-13)21-16-7-4-11(19)8-15(16)20/h4,7-8,12-14,21H,5-6,9-10H2,1-3H3
InChIKeyHLLUMSWFCKCMQT-UHFFFAOYSA-N
MW460.21 g/mol
LogP5.55
Rot. Bonds2

About tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 113232452) has the molecular formula C18H24Br2N2O2 and a molecular weight of 460.21 g/mol. Its IUPAC name is tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID113232452
Molecular FormulaC18H24Br2N2O2
Molecular Weight460.21 g/mol
Exact Mass458.02
IUPAC Nametert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(Nc1ccc(Br)cc1Br)C2
InChIInChI=1S/C18H24Br2N2O2/c1-18(2,3)24-17(23)22-13-5-6-14(22)10-12(9-13)21-16-7-4-11(19)8-15(16)20/h4,7-8,12-14,21H,5-6,9-10H2,1-3H3
InChIKeyHLLUMSWFCKCMQT-UHFFFAOYSA-N
XLogP5.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.21
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113356271
tert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232453
tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 114256365
tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58998512
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl (1S,5S)-3-[(4-bromo-2-chlorophenyl)hydrazinylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 124564946
tert-butyl 3-(thiophen-3-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 66350564
tert-butyl 3-[[(1R)-1-(2-bromophenyl)ethyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113263414
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
tert-butyl (1R,3S,4S)-3-[(2-amino-5-bromophenyl)carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 102529281
tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate
CID 63303170
tert-butyl N-[4-(2,5-dibromoanilino)cyclohexyl]carbamate
CID 103715445

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 113232452) is tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(Nc1ccc(Br)cc1Br)C2.
What is the InChIKey of tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HLLUMSWFCKCMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Br2N2O2/c1-18(2,3)24-17(23)22-13-5-6-14(22)10-12(9-13)21-16-7-4-11(19)8-15(16)20/h4,7-8,12-14,21H,5-6,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 460.21 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 113232452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).