8-O-tert-butyl 2-O-methyl (1R,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate

C21H25NO4 — CID 154066591

IUPAC8-O-tert-butyl 2-O-methyl (1R,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(C)cc2)C[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO4/c1-13-6-8-14(9-7-13)16-12-15-10-11-17(18(16)19(23)25-5)22(15)20(24)26-21(2,3)4/h6-11,15,17H,12H2,1-5H3/t15-,17+/m0/s1
InChIKeyNKNBVBINYKEGOO-DOTOQJQBSA-N
MW355.43 g/mol
LogP3.87
Rot. Bonds2

About 8-O-tert-butyl 2-O-methyl (1R,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate

8-O-tert-butyl 2-O-methyl (1R,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate (PubChem CID 154066591) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-methyl (1R,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-methyl (1R,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
PubChem CID154066591
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name8-O-tert-butyl 2-O-methyl (1R,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(C)cc2)C[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO4/c1-13-6-8-14(9-7-13)16-12-15-10-11-17(18(16)19(23)25-5)22(15)20(24)26-21(2,3)4/h6-11,15,17H,12H2,1-5H3/t15-,17+/m0/s1
InChIKeyNKNBVBINYKEGOO-DOTOQJQBSA-N
XLogP3.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.87
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

(1R,5S)-methyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 11507148
8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 44322218
7-O-tert-butyl 2-O-ethyl 3-(4-fluorophenyl)-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate
CID 134961642
4-(4-Fluoro-phenyl)-5,6-dihydro-2H-pyridine-1,3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester
CID 58985840
1-tert-butyl 3-ethyl 4-(3,4-difluorophenyl)-5,6-dihydropyridine-1,3(2H)-dicarboxylate
CID 66724417
4-(2-fluoro-4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 68746690
1-O-tert-butyl 5-O-methyl 4-(2-fluoro-4-methylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 68747875
1-O-tert-butyl 5-O-methyl 4-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 68961052
1-tert-butyl 3-ethyl 4-(4-fluorophenyl)-5,6-dihydropyridine-1,3(2H)-dicarboxylate
CID 69545801
ethyl (2E,4Z)-5-(N-tert-butoxycarbonyl-1,2,3,6-tetrahydropyridin-4-yl)-5-[4-(trifluoromethyl)phenyl]-2,4-pentadienoate
CID 86633243
1-(tert-Butyl)4-ethyl5-(4-fluorophenyl)-3,6-dihydropyridine-1,4(2H)-dicarboxylate
CID 89544346
tert-butyl 4-[5-ethoxy-5-oxo-1-[4-(trifluoromethyl)phenyl]penta-1,3-dienyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 91026441

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-methyl (1R,5R)-3-(4-methylphenyl)-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)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate (CID 154066591) is 8-O-tert-butyl 2-O-methyl (1R,5R)-3-(4-methylphenyl)-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)-3-(4-methylphenyl)-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)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate is COC(=O)C1=C(c2ccc(C)cc2)C[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)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate?
The InChIKey is NKNBVBINYKEGOO-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H25NO4/c1-13-6-8-14(9-7-13)16-12-15-10-11-17(18(16)19(23)25-5)22(15)20(24)26-21(2,3)4/h6-11,15,17H,12H2,1-5H3/t15-,17+/m0/s1.
What are the key properties of 8-O-tert-butyl 2-O-methyl (1R,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate?
8-O-tert-butyl 2-O-methyl (1R,5R)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.87, 2 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)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octa-2,6-diene-2,8-dicarboxylate is sourced from PubChem (CID 154066591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).