dimethyl (1R,4S,7R)-7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2,6-dicarboxylate

C13H17NO5 — CID 11254153

IUPACdimethyl (1R,4S,7R)-7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2,6-dicarboxylate
SMILESCOC(=O)C1=C[C@@H]2C[C@@H](C(C)=O)[C@H]1N(C(=O)OC)C2
InChIInChI=1S/C13H17NO5/c1-7(15)9-4-8-5-10(12(16)18-2)11(9)14(6-8)13(17)19-3/h5,8-9,11H,4,6H2,1-3H3/t8-,9-,11+/m0/s1
InChIKeyCCFWIQIZHJQRHY-ATZCPNFKSA-N
MW267.28 g/mol
LogP0.76
Rot. Bonds2

About dimethyl (1R,4S,7R)-7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2,6-dicarboxylate

dimethyl (1R,4S,7R)-7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2,6-dicarboxylate (PubChem CID 11254153) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is dimethyl (1R,4S,7R)-7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4S,7R)-7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2,6-dicarboxylate
PubChem CID11254153
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namedimethyl (1R,4S,7R)-7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2,6-dicarboxylate
SMILESCOC(=O)C1=C[C@@H]2C[C@@H](C(C)=O)[C@H]1N(C(=O)OC)C2
InChIInChI=1S/C13H17NO5/c1-7(15)9-4-8-5-10(12(16)18-2)11(9)14(6-8)13(17)19-3/h5,8-9,11H,4,6H2,1-3H3/t8-,9-,11+/m0/s1
InChIKeyCCFWIQIZHJQRHY-ATZCPNFKSA-N
XLogP0.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl (1R,4S,6R)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 124630628
methyl 7-propanoyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 140667435
methyl 3,4-dimethylcyclobutene-1-carboxylate
CID 12523848
dimethyl (2S,5S)-2,5-dimethylpiperazine-1,4-dicarboxylate
CID 756933
methyl 2-azabicyclo[2.2.2]octane-2-carboxylate
CID 130165644
methyl (1R,4R)-2-(acetyloxymethyl)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-6-carboxylate
CID 10609227
methyl 3-benzyl-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 22121946
methyl (3R,5S)-5-methoxy-3-phenylcyclopentene-1-carboxylate
CID 134847031
dimethyl (1R)-4-fluorocyclopent-2-ene-1,2-dicarboxylate
CID 135226188
methyl 2-methyl-2,5-dihydrothiophene-3-carboxylate
CID 141155495
dimethyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
CID 11139758
methyl (1S,4R,8S,10S,12S)-4-hydroxy-3,5,11-trioxatetracyclo[6.3.1.01,10.04,12]dodec-6-ene-7-carboxylate
CID 59131266

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,4S,7R)-7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2,6-dicarboxylate?
The IUPAC name of dimethyl (1R,4S,7R)-7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2,6-dicarboxylate (CID 11254153) is dimethyl (1R,4S,7R)-7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2,6-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4S,7R)-7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2,6-dicarboxylate?
The canonical SMILES for dimethyl (1R,4S,7R)-7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2,6-dicarboxylate is COC(=O)C1=C[C@@H]2C[C@@H](C(C)=O)[C@H]1N(C(=O)OC)C2.
What is the InChIKey of dimethyl (1R,4S,7R)-7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2,6-dicarboxylate?
The InChIKey is CCFWIQIZHJQRHY-ATZCPNFKSA-N. The full InChI is InChI=1S/C13H17NO5/c1-7(15)9-4-8-5-10(12(16)18-2)11(9)14(6-8)13(17)19-3/h5,8-9,11H,4,6H2,1-3H3/t8-,9-,11+/m0/s1.
What are the key properties of dimethyl (1R,4S,7R)-7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2,6-dicarboxylate?
dimethyl (1R,4S,7R)-7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2,6-dicarboxylate has a molecular weight of 267.28 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4S,7R)-7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2,6-dicarboxylate is sourced from PubChem (CID 11254153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).