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

C23H31N3O5 — CID 50938532

IUPAC[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCCN(CC)c1ccc(C(=O)NNC(=O)COC(=O)C2C[C@H]3CCC[C@H](C2)C3=O)cc1
InChIInChI=1S/C23H31N3O5/c1-3-26(4-2)19-10-8-15(9-11-19)22(29)25-24-20(27)14-31-23(30)18-12-16-6-5-7-17(13-18)21(16)28/h8-11,16-18H,3-7,12-14H2,1-2H3,(H,24,27)(H,25,29)/t16-,17-/m1/s1
InChIKeyCMTJMCZSSAZAET-IAGOWNOFSA-N
MW429.52 g/mol
LogP2.23
Rot. Bonds7

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

[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 50938532) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID50938532
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCCN(CC)c1ccc(C(=O)NNC(=O)COC(=O)C2C[C@H]3CCC[C@H](C2)C3=O)cc1
InChIInChI=1S/C23H31N3O5/c1-3-26(4-2)19-10-8-15(9-11-19)22(29)25-24-20(27)14-31-23(30)18-12-16-6-5-7-17(13-18)21(16)28/h8-11,16-18H,3-7,12-14H2,1-2H3,(H,24,27)(H,25,29)/t16-,17-/m1/s1
InChIKeyCMTJMCZSSAZAET-IAGOWNOFSA-N
XLogP2.23
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937592
[2-(4-acetylanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187246
[2-(4-carbamoylanilino)-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937643
[2-(4-acetamidophenyl)-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 26213476
[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-oxo-2-(propylcarbamoylamino)ethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98249786
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 46607280
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187031
[2-(2-benzoylanilino)-2-oxoethyl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 50937560
[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7433550
[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7434489

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 50938532) is [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is CCN(CC)c1ccc(C(=O)NNC(=O)COC(=O)C2C[C@H]3CCC[C@H](C2)C3=O)cc1.
What is the InChIKey of [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is CMTJMCZSSAZAET-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-3-26(4-2)19-10-8-15(9-11-19)22(29)25-24-20(27)14-31-23(30)18-12-16-6-5-7-17(13-18)21(16)28/h8-11,16-18H,3-7,12-14H2,1-2H3,(H,24,27)(H,25,29)/t16-,17-/m1/s1.
What are the key properties of [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(diethylamino)benzoyl]hydrazinyl]-2-oxoethyl] (1R,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 50938532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).