8-O-tert-butyl 2-O-methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

C16H23NO5 — CID 10614824

IUPAC8-O-tert-butyl 2-O-methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
SMILESCOC(=O)C1=CC[C@]2(C(C)=O)CC[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO5/c1-10(18)16-8-6-11(13(19)21-5)12(7-9-16)17(16)14(20)22-15(2,3)4/h6,12H,7-9H2,1-5H3/t12-,16-/m1/s1
InChIKeyKGISHMKLJVKNJR-MLGOLLRUSA-N
MW309.36 g/mol
LogP2.22
Rot. Bonds2

About 8-O-tert-butyl 2-O-methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

8-O-tert-butyl 2-O-methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (PubChem CID 10614824) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
PubChem CID10614824
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name8-O-tert-butyl 2-O-methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
SMILESCOC(=O)C1=CC[C@]2(C(C)=O)CC[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO5/c1-10(18)16-8-6-11(13(19)21-5)12(7-9-16)17(16)14(20)22-15(2,3)4/h6,12H,7-9H2,1-5H3/t12-,16-/m1/s1
InChIKeyKGISHMKLJVKNJR-MLGOLLRUSA-N
XLogP2.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-O-tert-butyl 2-O-methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate with MolForge

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Related Compounds

methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 10727107
9-O-tert-butyl 8-O-methyl 2-thia-9-azabicyclo[3.3.1]non-7-ene-8,9-dicarboxylate
CID 152781245
tert-butyl 1-benzoyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 67286302
tert-butyl (2R)-2-(4-methoxycarbonylphenyl)pyrrolidine-1-carboxylate
CID 11536817
7-O-tert-butyl 1-O-methyl 3-(hydroxyamino)-7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 141253888
1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate
CID 141109571
8-O-tert-butyl 2-O-methyl bicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 154455551
tert-butyl 6-methyl-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 126626029
1-O-tert-butyl 2-O-methyl (2S,5R)-2-ethenyl-5-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]pyrrolidine-1,2-dicarboxylate
CID 25229163
methyl (5R)-5-tert-butylcyclopentene-1-carboxylate
CID 101263082
tert-butyl (6S)-2-fluoro-6-(4-methoxycarbonylphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 178046957
6-O-tert-butyl 5-O-methyl 1,2,3,6-tetrahydropyridine-5,6-dicarboxylate
CID 149019352

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (CID 10614824) is 8-O-tert-butyl 2-O-methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is COC(=O)C1=CC[C@]2(C(C)=O)CC[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O-methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The InChIKey is KGISHMKLJVKNJR-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H23NO5/c1-10(18)16-8-6-11(13(19)21-5)12(7-9-16)17(16)14(20)22-15(2,3)4/h6,12H,7-9H2,1-5H3/t12-,16-/m1/s1.
What are the key properties of 8-O-tert-butyl 2-O-methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
8-O-tert-butyl 2-O-methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate has a molecular weight of 309.36 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 2-O-methyl (1R,5S)-5-acetyl-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is sourced from PubChem (CID 10614824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).