dimethyl (1S,5R,7R)-8,8-diacetyl-1,3-dimethyl-2-azabicyclo[3.2.1]oct-3-ene-4,7-dicarboxylate

C17H23NO6 — CID 98539924

IUPACdimethyl (1S,5R,7R)-8,8-diacetyl-1,3-dimethyl-2-azabicyclo[3.2.1]oct-3-ene-4,7-dicarboxylate
SMILESCOC(=O)C1=C(C)N[C@@]2(C)[C@H](C(=O)OC)C[C@@H]1C2(C(C)=O)C(C)=O
InChIInChI=1S/C17H23NO6/c1-8-13(15(22)24-6)11-7-12(14(21)23-5)16(4,18-8)17(11,9(2)19)10(3)20/h11-12,18H,7H2,1-6H3/t11-,12-,16-/m0/s1
InChIKeyXIHLKKDRTXPIBI-MKBNYLNASA-N
MW337.37 g/mol
LogP0.77
Rot. Bonds4

About dimethyl (1S,5R,7R)-8,8-diacetyl-1,3-dimethyl-2-azabicyclo[3.2.1]oct-3-ene-4,7-dicarboxylate

dimethyl (1S,5R,7R)-8,8-diacetyl-1,3-dimethyl-2-azabicyclo[3.2.1]oct-3-ene-4,7-dicarboxylate (PubChem CID 98539924) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is dimethyl (1S,5R,7R)-8,8-diacetyl-1,3-dimethyl-2-azabicyclo[3.2.1]oct-3-ene-4,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,5R,7R)-8,8-diacetyl-1,3-dimethyl-2-azabicyclo[3.2.1]oct-3-ene-4,7-dicarboxylate
PubChem CID98539924
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Namedimethyl (1S,5R,7R)-8,8-diacetyl-1,3-dimethyl-2-azabicyclo[3.2.1]oct-3-ene-4,7-dicarboxylate
SMILESCOC(=O)C1=C(C)N[C@@]2(C)[C@H](C(=O)OC)C[C@@H]1C2(C(C)=O)C(C)=O
InChIInChI=1S/C17H23NO6/c1-8-13(15(22)24-6)11-7-12(14(21)23-5)16(4,18-8)17(11,9(2)19)10(3)20/h11-12,18H,7H2,1-6H3/t11-,12-,16-/m0/s1
InChIKeyXIHLKKDRTXPIBI-MKBNYLNASA-N
XLogP0.77
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl (1S,5R,7R)-8,8-diacetyl-1,3-dimethyl-2-azabicyclo[3.2.1]oct-3-ene-4,7-dicarboxylate with MolForge

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Related Compounds

methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate
CID 23270331
dimethyl 4-ethenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4644958
tetramethyl (1R,4S,5R,8S)-3,7-dihydroxybicyclo[3.3.1]nona-2,6-diene-2,4,6,8-tetracarboxylate
CID 54688699
methyl (1R,2R,4R)-1-hydroxy-5,8,8-trimethylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10704362
methyl (1R,2S,4S)-1,8,8-trimethoxy-5-methyl-7-oxobicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 10493285
trimethyl (2S,4R)-1,2,3,4-tetrahydropyridine-2,4,5-tricarboxylate
CID 11128953
methyl (1S,2R,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 130969152
4-O-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] 3-O,5-O-dimethyl 2,6-dimethyl-1,4-dihydropyridine-3,4,5-tricarboxylate
CID 4858055
cis-methyl (1S,2S)-2-ethynyl-2-methylcyclopropane-1-carboxylate
CID 12696061
methyl 2,2,4-trimethylcyclohex-3-ene-1-carboxylate
CID 16752843
methyl (3Z)-3-hydroxyimino-2,2-dimethylcyclobutane-1-carboxylate
CID 118162231
trans-methyl (1R,3R)-3-formyl-2,2-dimethylcyclobutane-1-carboxylate
CID 130892217

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,5R,7R)-8,8-diacetyl-1,3-dimethyl-2-azabicyclo[3.2.1]oct-3-ene-4,7-dicarboxylate?
The IUPAC name of dimethyl (1S,5R,7R)-8,8-diacetyl-1,3-dimethyl-2-azabicyclo[3.2.1]oct-3-ene-4,7-dicarboxylate (CID 98539924) is dimethyl (1S,5R,7R)-8,8-diacetyl-1,3-dimethyl-2-azabicyclo[3.2.1]oct-3-ene-4,7-dicarboxylate.
What is the SMILES notation for dimethyl (1S,5R,7R)-8,8-diacetyl-1,3-dimethyl-2-azabicyclo[3.2.1]oct-3-ene-4,7-dicarboxylate?
The canonical SMILES for dimethyl (1S,5R,7R)-8,8-diacetyl-1,3-dimethyl-2-azabicyclo[3.2.1]oct-3-ene-4,7-dicarboxylate is COC(=O)C1=C(C)N[C@@]2(C)[C@H](C(=O)OC)C[C@@H]1C2(C(C)=O)C(C)=O.
What is the InChIKey of dimethyl (1S,5R,7R)-8,8-diacetyl-1,3-dimethyl-2-azabicyclo[3.2.1]oct-3-ene-4,7-dicarboxylate?
The InChIKey is XIHLKKDRTXPIBI-MKBNYLNASA-N. The full InChI is InChI=1S/C17H23NO6/c1-8-13(15(22)24-6)11-7-12(14(21)23-5)16(4,18-8)17(11,9(2)19)10(3)20/h11-12,18H,7H2,1-6H3/t11-,12-,16-/m0/s1.
What are the key properties of dimethyl (1S,5R,7R)-8,8-diacetyl-1,3-dimethyl-2-azabicyclo[3.2.1]oct-3-ene-4,7-dicarboxylate?
dimethyl (1S,5R,7R)-8,8-diacetyl-1,3-dimethyl-2-azabicyclo[3.2.1]oct-3-ene-4,7-dicarboxylate has a molecular weight of 337.37 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,5R,7R)-8,8-diacetyl-1,3-dimethyl-2-azabicyclo[3.2.1]oct-3-ene-4,7-dicarboxylate is sourced from PubChem (CID 98539924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).