7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate

C15H19NO6 — CID 11109638

IUPAC7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO6/c1-15(2,3)22-14(19)16-8-6-7-9(16)11(13(18)21-5)10(8)12(17)20-4/h6-9H,1-5H3/t8-,9+
InChIKeyWYECAYYMEVQINU-DTORHVGOSA-N
MW309.32 g/mol
LogP1.19
Rot. Bonds2

About 7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate

7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate (PubChem CID 11109638) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate
PubChem CID11109638
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO6/c1-15(2,3)22-14(19)16-8-6-7-9(16)11(13(18)21-5)10(8)12(17)20-4/h6-9H,1-5H3/t8-,9+
InChIKeyWYECAYYMEVQINU-DTORHVGOSA-N
XLogP1.19
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate (CID 11109638) is 7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2C=C[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate?
The InChIKey is WYECAYYMEVQINU-DTORHVGOSA-N. The full InChI is InChI=1S/C15H19NO6/c1-15(2,3)22-14(19)16-8-6-7-9(16)11(13(18)21-5)10(8)12(17)20-4/h6-9H,1-5H3/t8-,9+.
What are the key properties of 7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate?
7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate has a molecular weight of 309.32 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 2-O,3-O-dimethyl (1S,4R)-7-azabicyclo[2.2.1]hepta-2,5-diene-2,3,7-tricarboxylate is sourced from PubChem (CID 11109638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).