[2-(2,4-diacetamidophenyl)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C22H26N2O6 — CID 50985764

IUPAC[2-(2,4-diacetamidophenyl)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)C2C[C@H]3CCC[C@H](C2)C3=O)c(NC(C)=O)c1
InChIInChI=1S/C22H26N2O6/c1-12(25)23-17-6-7-18(19(10-17)24-13(2)26)20(27)11-30-22(29)16-8-14-4-3-5-15(9-16)21(14)28/h6-7,10,14-16H,3-5,8-9,11H2,1-2H3,(H,23,25)(H,24,26)/t14-,15-/m1/s1
InChIKeyFFJFADVUDYWPRA-HUUCEWRRSA-N
MW414.46 g/mol
LogP2.72
Rot. Bonds6

About [2-(2,4-diacetamidophenyl)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-(2,4-diacetamidophenyl)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 50985764) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is [2-(2,4-diacetamidophenyl)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-(2,4-diacetamidophenyl)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID50985764
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name[2-(2,4-diacetamidophenyl)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)C2C[C@H]3CCC[C@H](C2)C3=O)c(NC(C)=O)c1
InChIInChI=1S/C22H26N2O6/c1-12(25)23-17-6-7-18(19(10-17)24-13(2)26)20(27)11-30-22(29)16-8-14-4-3-5-15(9-16)21(14)28/h6-7,10,14-16H,3-5,8-9,11H2,1-2H3,(H,23,25)(H,24,26)/t14-,15-/m1/s1
InChIKeyFFJFADVUDYWPRA-HUUCEWRRSA-N
XLogP2.72
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(2,4-diacetamidophenyl)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

[2-(4-acetamidophenyl)-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 26213476
[2-(2,5-dimethylphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187050
[2-(4-acetylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187246
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187043
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 2111279
[2-(4-benzamidophenyl)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50985750
[2-(4-carbamoylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937643
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187004
[2-(2-methylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937619
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42983263
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7186999
[2-(2,4-diacetamidophenyl)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8559302

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-diacetamidophenyl)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-(2,4-diacetamidophenyl)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 50985764) is [2-(2,4-diacetamidophenyl)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-(2,4-diacetamidophenyl)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-(2,4-diacetamidophenyl)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is CC(=O)Nc1ccc(C(=O)COC(=O)C2C[C@H]3CCC[C@H](C2)C3=O)c(NC(C)=O)c1.
What is the InChIKey of [2-(2,4-diacetamidophenyl)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is FFJFADVUDYWPRA-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-12(25)23-17-6-7-18(19(10-17)24-13(2)26)20(27)11-30-22(29)16-8-14-4-3-5-15(9-16)21(14)28/h6-7,10,14-16H,3-5,8-9,11H2,1-2H3,(H,23,25)(H,24,26)/t14-,15-/m1/s1.
What are the key properties of [2-(2,4-diacetamidophenyl)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-(2,4-diacetamidophenyl)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-diacetamidophenyl)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 50985764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).