7-O-tert-butyl 2-O-methyl (1S,2R,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate

C13H19NO4 — CID 163223002

IUPAC7-O-tert-butyl 2-O-methyl (1S,2R,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C=C[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(16)14-8-5-6-10(14)9(7-8)11(15)17-4/h5-6,8-10H,7H2,1-4H3/t8-,9-,10+/m1/s1
InChIKeyBLJVAMZEPLFSHC-BBBLOLIVSA-N
MW253.30 g/mol
LogP1.72
Rot. Bonds1

About 7-O-tert-butyl 2-O-methyl (1S,2R,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate

7-O-tert-butyl 2-O-methyl (1S,2R,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate (PubChem CID 163223002) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-methyl (1S,2R,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O-methyl (1S,2R,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
PubChem CID163223002
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name7-O-tert-butyl 2-O-methyl (1S,2R,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2C=C[C@@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-12(16)14-8-5-6-10(14)9(7-8)11(15)17-4/h5-6,8-10H,7H2,1-4H3/t8-,9-,10+/m1/s1
InChIKeyBLJVAMZEPLFSHC-BBBLOLIVSA-N
XLogP1.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-methyl (1S,2R,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O-methyl (1S,2R,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate (CID 163223002) is 7-O-tert-butyl 2-O-methyl (1S,2R,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O-methyl (1S,2R,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O-methyl (1S,2R,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate is COC(=O)[C@@H]1C[C@H]2C=C[C@@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 2-O-methyl (1S,2R,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
The InChIKey is BLJVAMZEPLFSHC-BBBLOLIVSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,3)18-12(16)14-8-5-6-10(14)9(7-8)11(15)17-4/h5-6,8-10H,7H2,1-4H3/t8-,9-,10+/m1/s1.
What are the key properties of 7-O-tert-butyl 2-O-methyl (1S,2R,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate?
7-O-tert-butyl 2-O-methyl (1S,2R,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 2-O-methyl (1S,2R,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate is sourced from PubChem (CID 163223002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).