2-O-tert-butyl 6-O-methyl (1S,4S,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate

C14H21NO4 — CID 23252928

IUPAC2-O-tert-butyl 6-O-methyl (1S,4S,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C=C[C@@H]1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(17)15-8-9-5-6-11(15)10(7-9)12(16)18-4/h5-6,9-11H,7-8H2,1-4H3/t9-,10+,11+/m1/s1
InChIKeyNRRIDVLOIXRRBO-VWYCJHECSA-N
MW267.32 g/mol
LogP1.97
Rot. Bonds1

About 2-O-tert-butyl 6-O-methyl (1S,4S,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate

2-O-tert-butyl 6-O-methyl (1S,4S,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate (PubChem CID 23252928) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 2-O-tert-butyl 6-O-methyl (1S,4S,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 6-O-methyl (1S,4S,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
PubChem CID23252928
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name2-O-tert-butyl 6-O-methyl (1S,4S,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H]2C=C[C@@H]1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H21NO4/c1-14(2,3)19-13(17)15-8-9-5-6-11(15)10(7-9)12(16)18-4/h5-6,9-11H,7-8H2,1-4H3/t9-,10+,11+/m1/s1
InChIKeyNRRIDVLOIXRRBO-VWYCJHECSA-N
XLogP1.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.97
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 2-O-tert-butyl 6-O-methyl (1S,4S,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 6-O-methyl (1S,4S,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate (CID 23252928) is 2-O-tert-butyl 6-O-methyl (1S,4S,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 6-O-methyl (1S,4S,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 6-O-methyl (1S,4S,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate is COC(=O)[C@H]1C[C@H]2C=C[C@@H]1N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O-tert-butyl 6-O-methyl (1S,4S,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate?
The InChIKey is NRRIDVLOIXRRBO-VWYCJHECSA-N. The full InChI is InChI=1S/C14H21NO4/c1-14(2,3)19-13(17)15-8-9-5-6-11(15)10(7-9)12(16)18-4/h5-6,9-11H,7-8H2,1-4H3/t9-,10+,11+/m1/s1.
What are the key properties of 2-O-tert-butyl 6-O-methyl (1S,4S,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate?
2-O-tert-butyl 6-O-methyl (1S,4S,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate has a molecular weight of 267.32 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 6-O-methyl (1S,4S,6S)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate is sourced from PubChem (CID 23252928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).