methyl 4-[(1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)amino]benzoate

C21H26N2O5 — CID 4731263

IUPACmethyl 4-[(1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2(C)CC3(C)CC(C)(C2)C(=O)N(C)C3=O)cc1
InChIInChI=1S/C21H26N2O5/c1-19(16(25)22-14-8-6-13(7-9-14)15(24)28-5)10-20(2)12-21(3,11-19)18(27)23(4)17(20)26/h6-9H,10-12H2,1-5H3,(H,22,25)
InChIKeyQCBFWQZMEYMXMC-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.61
Rot. Bonds3

About methyl 4-[(1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)amino]benzoate

methyl 4-[(1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)amino]benzoate (PubChem CID 4731263) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl 4-[(1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)amino]benzoate
PubChem CID4731263
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Namemethyl 4-[(1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C2(C)CC3(C)CC(C)(C2)C(=O)N(C)C3=O)cc1
InChIInChI=1S/C21H26N2O5/c1-19(16(25)22-14-8-6-13(7-9-14)15(24)28-5)10-20(2)12-21(3,11-19)18(27)23(4)17(20)26/h6-9H,10-12H2,1-5H3,(H,22,25)
InChIKeyQCBFWQZMEYMXMC-UHFFFAOYSA-N
XLogP2.61
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)amino]benzoate with MolForge

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Related Compounds

N-(4-iodophenyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
CID 4731258
N-(3-acetylphenyl)-1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carboxamide
CID 4731195
methyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 6544491
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
methyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 22730271
methyl 1,3,3-trimethyl-2-oxoindole-5-carboxylate
CID 52911264
methyl 4-[[1-(2-methoxyphenyl)cyclobutanecarbonyl]amino]benzoate
CID 110439045
methyl 4-[(4-methylphenyl)methylcarbamoylamino]benzoate
CID 108899109
methyl 4-[[1-[(2,4,6-trimethylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108982108
methyl 4-[[1-(4-bromophenyl)cyclopentanecarbonyl]amino]benzoate
CID 18277869
sodium 4-methoxycarbonylbenzenethiolate
CID 102377874
methyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108960803

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-[(1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)amino]benzoate (CID 4731263) is methyl 4-[(1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[(1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)amino]benzoate is COC(=O)c1ccc(NC(=O)C2(C)CC3(C)CC(C)(C2)C(=O)N(C)C3=O)cc1.
What is the InChIKey of methyl 4-[(1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)amino]benzoate?
The InChIKey is QCBFWQZMEYMXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-19(16(25)22-14-8-6-13(7-9-14)15(24)28-5)10-20(2)12-21(3,11-19)18(27)23(4)17(20)26/h6-9H,10-12H2,1-5H3,(H,22,25).
What are the key properties of methyl 4-[(1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)amino]benzoate?
methyl 4-[(1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)amino]benzoate has a molecular weight of 386.45 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,3,5,7-tetramethyl-2,4-dioxo-3-azabicyclo[3.3.1]nonane-7-carbonyl)amino]benzoate is sourced from PubChem (CID 4731263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).