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

C19H22N2O5 — CID 50937643

IUPAC[2-(4-carbamoylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)C2C[C@H]3CCC[C@H](C2)C3=O)cc1
InChIInChI=1S/C19H22N2O5/c20-18(24)11-4-6-15(7-5-11)21-16(22)10-26-19(25)14-8-12-2-1-3-13(9-14)17(12)23/h4-7,12-14H,1-3,8-10H2,(H2,20,24)(H,21,22)/t12-,13-/m1/s1
InChIKeyPVEWYKRZEAIBTH-CHWSQXEVSA-N
MW358.39 g/mol
LogP1.66
Rot. Bonds5

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

[2-(4-carbamoylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 50937643) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is [2-(4-carbamoylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-(4-carbamoylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID50937643
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name[2-(4-carbamoylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESNC(=O)c1ccc(NC(=O)COC(=O)C2C[C@H]3CCC[C@H](C2)C3=O)cc1
InChIInChI=1S/C19H22N2O5/c20-18(24)11-4-6-15(7-5-11)21-16(22)10-26-19(25)14-8-12-2-1-3-13(9-14)17(12)23/h4-7,12-14H,1-3,8-10H2,(H2,20,24)(H,21,22)/t12-,13-/m1/s1
InChIKeyPVEWYKRZEAIBTH-CHWSQXEVSA-N
XLogP1.66
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-acetylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187246
[2-(4-acetamidophenyl)-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 26213476
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187043
[2-(4-benzamidophenyl)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50985750
[2-(2-methylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937619
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937592
[2-(2-benzoylanilino)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937560
methyl 4-[[2-(cyclobutanecarbonyloxy)acetyl]amino]benzoate
CID 8019672
[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50938532
[2-(4-iodoanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 7717400
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98244738
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7186999

Frequently Asked Questions

What is the IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-(4-carbamoylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 50937643) is [2-(4-carbamoylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-(4-carbamoylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-(4-carbamoylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is NC(=O)c1ccc(NC(=O)COC(=O)C2C[C@H]3CCC[C@H](C2)C3=O)cc1.
What is the InChIKey of [2-(4-carbamoylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is PVEWYKRZEAIBTH-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H22N2O5/c20-18(24)11-4-6-15(7-5-11)21-16(22)10-26-19(25)14-8-12-2-1-3-13(9-14)17(12)23/h4-7,12-14H,1-3,8-10H2,(H2,20,24)(H,21,22)/t12-,13-/m1/s1.
What are the key properties of [2-(4-carbamoylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-(4-carbamoylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbamoylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 50937643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).