2-methylpropyl 4-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]benzoate

C24H32N2O5 — CID 19241970

IUPAC2-methylpropyl 4-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]benzoate
SMILESCC(C)COC(=O)c1ccc(NC(=O)CCN2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1
InChIInChI=1S/C24H32N2O5/c1-15(2)14-31-21(29)16-6-8-17(9-7-16)25-19(27)11-13-26-20(28)18-10-12-24(5,22(26)30)23(18,3)4/h6-9,15,18H,10-14H2,1-5H3,(H,25,27)
InChIKeyWXBSGBNWSZNAIU-UHFFFAOYSA-N
MW428.53 g/mol
LogP3.64
Rot. Bonds7

About 2-methylpropyl 4-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]benzoate

2-methylpropyl 4-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]benzoate (PubChem CID 19241970) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-methylpropyl 4-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]benzoate
PubChem CID19241970
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name2-methylpropyl 4-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]benzoate
SMILESCC(C)COC(=O)c1ccc(NC(=O)CCN2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1
InChIInChI=1S/C24H32N2O5/c1-15(2)14-31-21(29)16-6-8-17(9-7-16)25-19(27)11-13-26-20(28)18-10-12-24(5,22(26)30)23(18,3)4/h6-9,15,18H,10-14H2,1-5H3,(H,25,27)
InChIKeyWXBSGBNWSZNAIU-UHFFFAOYSA-N
XLogP3.64
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanoylamino]benzoate
CID 19241750
2-methylpropyl 4-[3-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoylamino]benzoate
CID 124776158
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19242040
N-(4-fluorophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19241339
3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 19241944
3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoic acid
CID 4157958
N-(4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19241390
N-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241711
2-methylpropyl 4-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]benzoate
CID 108795614
2-methylpropyl 4-(octanoylamino)benzoate
CID 3528525
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19242019
ethyl 4-cyano-3-methyl-5-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]thiophene-2-carboxylate
CID 19242031

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]benzoate?
The IUPAC name of 2-methylpropyl 4-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]benzoate (CID 19241970) is 2-methylpropyl 4-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]benzoate is CC(C)COC(=O)c1ccc(NC(=O)CCN2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1.
What is the InChIKey of 2-methylpropyl 4-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]benzoate?
The InChIKey is WXBSGBNWSZNAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-15(2)14-31-21(29)16-6-8-17(9-7-16)25-19(27)11-13-26-20(28)18-10-12-24(5,22(26)30)23(18,3)4/h6-9,15,18H,10-14H2,1-5H3,(H,25,27).
What are the key properties of 2-methylpropyl 4-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]benzoate?
2-methylpropyl 4-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]benzoate has a molecular weight of 428.53 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanoylamino]benzoate is sourced from PubChem (CID 19241970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).