[2-(4-bromophenyl)-2-oxoethyl] 2-azabicyclo[3.1.0]hexane-3-carboxylate

C14H14BrNO3 — CID 123719825

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESO=C(COC(=O)C1CC2CC2N1)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO3/c15-10-3-1-8(2-4-10)13(17)7-19-14(18)12-6-9-5-11(9)16-12/h1-4,9,11-12,16H,5-7H2
InChIKeyJXHLUIPVLJTJCL-UHFFFAOYSA-N
MW324.17 g/mol
LogP1.93
Rot. Bonds4

About [2-(4-bromophenyl)-2-oxoethyl] 2-azabicyclo[3.1.0]hexane-3-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 2-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 123719825) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID123719825
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESO=C(COC(=O)C1CC2CC2N1)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO3/c15-10-3-1-8(2-4-10)13(17)7-19-14(18)12-6-9-5-11(9)16-12/h1-4,9,11-12,16H,5-7H2
InChIKeyJXHLUIPVLJTJCL-UHFFFAOYSA-N
XLogP1.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 126576809
[2-(4-bromophenyl)-2-oxoethyl] 4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylate
CID 123398524
[2-(4-bromophenyl)-2-oxoethyl] (2S)-4-methyl-2,5-dihydro-1H-pyrrole-2-carboxylate
CID 129144378
3-O-[2-(4-bromophenyl)-2-oxoethyl] 2-O-tert-butyl (1R,3S)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58209555
2-azabicyclo[3.1.0]hexane;[2-(4-bromophenyl)-2-oxoethyl] formate;ethane
CID 144563337
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1102129
[2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 11837717
1-(4-bromophenyl)-2-(3,5-dimethylcyclohexyl)oxyethanone
CID 64728614
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-2,3,3a,4,5,6,7,7a-octahydroindole-1,2-dicarboxylate
CID 90396714
[2-(4-bromophenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate
CID 1217670
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 5021920
bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate
CID 2728564

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-azabicyclo[3.1.0]hexane-3-carboxylate (CID 123719825) is [2-(4-bromophenyl)-2-oxoethyl] 2-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-azabicyclo[3.1.0]hexane-3-carboxylate is O=C(COC(=O)C1CC2CC2N1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is JXHLUIPVLJTJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c15-10-3-1-8(2-4-10)13(17)7-19-14(18)12-6-9-5-11(9)16-12/h1-4,9,11-12,16H,5-7H2.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-azabicyclo[3.1.0]hexane-3-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 2-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 324.17 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 123719825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).