8-O-tert-butyl 2-O-methyl (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate

C14H19NO4 — CID 15287131

IUPAC8-O-tert-butyl 2-O-methyl (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
SMILESCOC(=O)C1=CC[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(17)15-9-5-7-10(12(16)18-4)11(15)8-6-9/h6-9,11H,5H2,1-4H3/t9-,11-/m1/s1
InChIKeyMEWDBUDHJRSOHF-MWLCHTKSSA-N
MW265.31 g/mol
LogP2.03
Rot. Bonds1

About 8-O-tert-butyl 2-O-methyl (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate

8-O-tert-butyl 2-O-methyl (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate (PubChem CID 15287131) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-methyl (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-methyl (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
PubChem CID15287131
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name8-O-tert-butyl 2-O-methyl (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
SMILESCOC(=O)C1=CC[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H19NO4/c1-14(2,3)19-13(17)15-9-5-7-10(12(16)18-4)11(15)8-6-9/h6-9,11H,5H2,1-4H3/t9-,11-/m1/s1
InChIKeyMEWDBUDHJRSOHF-MWLCHTKSSA-N
XLogP2.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 11128444
1-Tert-butyl 3-ethyl 1,2,5,6-tetrahydropyridine-1,3-dicarboxylate
CID 11379830
1-Tert-butyl 4-methyl 1,2,3,6-tetrahydropyridine-1,4-dicarboxylate
CID 11806782
2,3,7-Trimethyl 7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate
CID 12328489
(R)-2-methoxycarbonylmethyl-2,5-dihydropyrrole-1-carboxylic acid tert-butyl ester
CID 58639908
7-tert-Butyl 2-ethyl 3-bromo-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate
CID 71464305
Dimethyl 7-acetyl-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 12615726
7-O-ethyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate
CID 14970401
2-O,4-O-diethyl 8-O-methyl (1R,4S,5S)-8-azabicyclo[3.2.1]octa-2,6-diene-2,4,8-tricarboxylate
CID 101610708
8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
CID 102157453
8-O-tert-butyl 2-O-methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
CID 102381971
8-O-tert-butyl 2-O-methyl 3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
CID 134940190

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-methyl (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-methyl (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate (CID 15287131) is 8-O-tert-butyl 2-O-methyl (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-methyl (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-methyl (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate is COC(=O)C1=CC[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O-methyl (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate?
The InChIKey is MEWDBUDHJRSOHF-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2,3)19-13(17)15-9-5-7-10(12(16)18-4)11(15)8-6-9/h6-9,11H,5H2,1-4H3/t9-,11-/m1/s1.
What are the key properties of 8-O-tert-butyl 2-O-methyl (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate?
8-O-tert-butyl 2-O-methyl (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate has a molecular weight of 265.31 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 2-O-methyl (1R,5R)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate is sourced from PubChem (CID 15287131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).