ethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate

C16H21BrN2O2 — CID 105365437

IUPACethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate
SMILESCCOC(=O)C1(Nc2ccc(Br)cc2)CCN2CCC1C2
InChIInChI=1S/C16H21BrN2O2/c1-2-21-15(20)16(8-10-19-9-7-12(16)11-19)18-14-5-3-13(17)4-6-14/h3-6,12,18H,2,7-11H2,1H3
InChIKeyOGOMAHZDJSTVRG-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.89
Rot. Bonds4

About ethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate

ethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate (PubChem CID 105365437) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is ethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate
PubChem CID105365437
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Nameethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate
SMILESCCOC(=O)C1(Nc2ccc(Br)cc2)CCN2CCC1C2
InChIInChI=1S/C16H21BrN2O2/c1-2-21-15(20)16(8-10-19-9-7-12(16)11-19)18-14-5-3-13(17)4-6-14/h3-6,12,18H,2,7-11H2,1H3
InChIKeyOGOMAHZDJSTVRG-UHFFFAOYSA-N
XLogP2.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate with MolForge

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Related Compounds

ethyl 4-anilino-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105365412
ethyl 4-(2-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105365414
ethyl 3-(4-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 60992355
ethyl 3-(3-methylanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 60994503
ethyl 4-(3-azidopropylamino)-1-azabicyclo[3.2.1]octane-4-carboxylate
CID 105365519
4-(3-fluoro-5-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylic acid
CID 105365521
ethyl 3-(4-bromoanilino)thiolane-3-carboxylate
CID 54890590
ethyl 3-(4-fluoroanilino)-2-methyloxolane-3-carboxylate
CID 82719419
1-(4-bromoanilino)-2-ethylcyclopentane-1-carboxamide
CID 113483535
ethyl 3-(3-bromo-4-chloroanilino)-2-methyloxolane-3-carboxylate
CID 82718153
ethyl 3-ethyl-4-(4-methylanilino)piperidine-4-carboxylate
CID 114509075
ethyl 3-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)propanoate
CID 105366095

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate?
The IUPAC name of ethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate (CID 105365437) is ethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate.
What is the SMILES notation for ethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate?
The canonical SMILES for ethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate is CCOC(=O)C1(Nc2ccc(Br)cc2)CCN2CCC1C2.
What is the InChIKey of ethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate?
The InChIKey is OGOMAHZDJSTVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-2-21-15(20)16(8-10-19-9-7-12(16)11-19)18-14-5-3-13(17)4-6-14/h3-6,12,18H,2,7-11H2,1H3.
What are the key properties of ethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate?
ethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate has a molecular weight of 353.26 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-bromoanilino)-1-azabicyclo[3.2.1]octane-4-carboxylate is sourced from PubChem (CID 105365437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).