[2-[1-(4-bromophenyl)propylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

C21H26BrNO4 — CID 24979249

IUPAC[2-[1-(4-bromophenyl)propylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCCC(NC(=O)COC(=O)C1CC2CCCC(C1)C2=O)c1ccc(Br)cc1
InChIInChI=1S/C21H26BrNO4/c1-2-18(13-6-8-17(22)9-7-13)23-19(24)12-27-21(26)16-10-14-4-3-5-15(11-16)20(14)25/h6-9,14-16,18H,2-5,10-12H2,1H3,(H,23,24)
InChIKeyUQQHUTPMDSWYPT-UHFFFAOYSA-N
MW436.35 g/mol
LogP3.95
Rot. Bonds6

About [2-[1-(4-bromophenyl)propylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-[1-(4-bromophenyl)propylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 24979249) has the molecular formula C21H26BrNO4 and a molecular weight of 436.35 g/mol. Its IUPAC name is [2-[1-(4-bromophenyl)propylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-bromophenyl)propylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID24979249
Molecular FormulaC21H26BrNO4
Molecular Weight436.35 g/mol
Exact Mass435.10
IUPAC Name[2-[1-(4-bromophenyl)propylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCCC(NC(=O)COC(=O)C1CC2CCCC(C1)C2=O)c1ccc(Br)cc1
InChIInChI=1S/C21H26BrNO4/c1-2-18(13-6-8-17(22)9-7-13)23-19(24)12-27-21(26)16-10-14-4-3-5-15(11-16)20(14)25/h6-9,14-16,18H,2-5,10-12H2,1H3,(H,23,24)
InChIKeyUQQHUTPMDSWYPT-UHFFFAOYSA-N
XLogP3.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.35
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-bromophenyl)propylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-[1-(4-bromophenyl)propylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 24979249) is [2-[1-(4-bromophenyl)propylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-[1-(4-bromophenyl)propylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-[1-(4-bromophenyl)propylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is CCC(NC(=O)COC(=O)C1CC2CCCC(C1)C2=O)c1ccc(Br)cc1.
What is the InChIKey of [2-[1-(4-bromophenyl)propylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is UQQHUTPMDSWYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO4/c1-2-18(13-6-8-17(22)9-7-13)23-19(24)12-27-21(26)16-10-14-4-3-5-15(11-16)20(14)25/h6-9,14-16,18H,2-5,10-12H2,1H3,(H,23,24).
What are the key properties of [2-[1-(4-bromophenyl)propylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-[1-(4-bromophenyl)propylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 436.35 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-bromophenyl)propylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 24979249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).