[2-(2-benzoylanilino)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C25H25NO5 — CID 50937560

IUPAC[2-(2-benzoylanilino)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(COC(=O)C1C[C@@H]2CCC[C@@H](C1)C2=O)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C25H25NO5/c27-22(15-31-25(30)19-13-17-9-6-10-18(14-19)23(17)28)26-21-12-5-4-11-20(21)24(29)16-7-2-1-3-8-16/h1-5,7-8,11-12,17-19H,6,9-10,13-15H2,(H,26,27)/t17-,18-/m0/s1
InChIKeyDAURECYZPXEMRI-ROUUACIJSA-N
MW419.48 g/mol
LogP3.79
Rot. Bonds6

About [2-(2-benzoylanilino)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[2-(2-benzoylanilino)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 50937560) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is [2-(2-benzoylanilino)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-(2-benzoylanilino)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID50937560
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name[2-(2-benzoylanilino)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESO=C(COC(=O)C1C[C@@H]2CCC[C@@H](C1)C2=O)Nc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C25H25NO5/c27-22(15-31-25(30)19-13-17-9-6-10-18(14-19)23(17)28)26-21-12-5-4-11-20(21)24(29)16-7-2-1-3-8-16/h1-5,7-8,11-12,17-19H,6,9-10,13-15H2,(H,26,27)/t17-,18-/m0/s1
InChIKeyDAURECYZPXEMRI-ROUUACIJSA-N
XLogP3.79
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2-benzoylanilino)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937619
[2-(2-benzoylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932093
[2-(4-carbamoylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937643
[2-(4-acetylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187246
[2-(4-benzamidophenyl)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50985750
[2-(2-benzoylanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556497
[2-(2-benzoylanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate
CID 55442537
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937592
[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98157277
[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] cyclopentanecarboxylate
CID 8020094
[2-(2-benzoylanilino)-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 3575554
[2-(2-benzoylanilino)-2-oxoethyl] 2-aminobenzoate
CID 5155011

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylanilino)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-(2-benzoylanilino)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 50937560) is [2-(2-benzoylanilino)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-(2-benzoylanilino)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-(2-benzoylanilino)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is O=C(COC(=O)C1C[C@@H]2CCC[C@@H](C1)C2=O)Nc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoylanilino)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is DAURECYZPXEMRI-ROUUACIJSA-N. The full InChI is InChI=1S/C25H25NO5/c27-22(15-31-25(30)19-13-17-9-6-10-18(14-19)23(17)28)26-21-12-5-4-11-20(21)24(29)16-7-2-1-3-8-16/h1-5,7-8,11-12,17-19H,6,9-10,13-15H2,(H,26,27)/t17-,18-/m0/s1.
What are the key properties of [2-(2-benzoylanilino)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-(2-benzoylanilino)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 419.48 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylanilino)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 50937560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).