tert-butyl 8-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate

C23H33N3O7 — CID 91216089

IUPACtert-butyl 8-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate
SMILESCc1cn(C2CCC3CC(=O)N(C(=O)OC(C)(C)C)C2C3)c(=O)n(C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C23H33N3O7/c1-13-12-24(19(29)26(18(13)28)21(31)33-23(5,6)7)15-9-8-14-10-16(15)25(17(27)11-14)20(30)32-22(2,3)4/h12,14-16H,8-11H2,1-7H3
InChIKeyGEXREWGTTMMXIL-UHFFFAOYSA-N
MW463.53 g/mol
LogP2.98
Rot. Bonds1

About tert-butyl 8-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate

tert-butyl 8-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate (PubChem CID 91216089) has the molecular formula C23H33N3O7 and a molecular weight of 463.53 g/mol. Its IUPAC name is tert-butyl 8-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate
PubChem CID91216089
Molecular FormulaC23H33N3O7
Molecular Weight463.53 g/mol
Exact Mass463.23
IUPAC Nametert-butyl 8-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate
SMILESCc1cn(C2CCC3CC(=O)N(C(=O)OC(C)(C)C)C2C3)c(=O)n(C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C23H33N3O7/c1-13-12-24(19(29)26(18(13)28)21(31)33-23(5,6)7)15-9-8-14-10-16(15)25(17(27)11-14)20(30)32-22(2,3)4/h12,14-16H,8-11H2,1-7H3
InChIKeyGEXREWGTTMMXIL-UHFFFAOYSA-N
XLogP2.98
TPSA116.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 8-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-9-[(1R,5R,8R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2-azabicyclo[3.3.1]nonan-8-yl]purine-2-carboxylate
CID 67552774
tert-butyl (2R)-2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 124704515
tert-butyl 2-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 14686213
tert-butyl 3-[(2R,3R,4R,5R)-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-methylsulfonyloxyoxolan-2-yl]-5-methyl-2,6-dioxopyrimidine-1-carboxylate
CID 102309115
tert-butyl 2-(aminomethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 72974214
tert-butyl 3-(3-chlorophenyl)-5-methyl-2,6-dioxopyrimidine-1-carboxylate
CID 11995395
tert-butyl (3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-pyrrolo[2,3-c]pyridine-1-carboxylate
CID 96591420
tert-butyl 2-cyclohexyl-4,6-dioxopiperidine-1-carboxylate
CID 90871417
tert-butyl (2R)-2-methoxy-5-oxopyrrolidine-1-carboxylate
CID 99978734
tert-butyl (2S,4R)-4-hydroxy-2-methyl-6-oxopiperidine-1-carboxylate
CID 102357347
tert-butyl (3aR,6aS)-2-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[d]imidazole-3-carboxylate
CID 58464091
tert-butyl 2-(4-chlorophenyl)-3-methyl-5-oxopyrrolidine-1-carboxylate
CID 90964644

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate?
The IUPAC name of tert-butyl 8-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate (CID 91216089) is tert-butyl 8-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 8-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 8-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate is Cc1cn(C2CCC3CC(=O)N(C(=O)OC(C)(C)C)C2C3)c(=O)n(C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 8-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate?
The InChIKey is GEXREWGTTMMXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O7/c1-13-12-24(19(29)26(18(13)28)21(31)33-23(5,6)7)15-9-8-14-10-16(15)25(17(27)11-14)20(30)32-22(2,3)4/h12,14-16H,8-11H2,1-7H3.
What are the key properties of tert-butyl 8-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate?
tert-butyl 8-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-dioxopyrimidin-1-yl]-3-oxo-2-azabicyclo[3.3.1]nonane-2-carboxylate is sourced from PubChem (CID 91216089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).