tert-butyl 3-benzoyloxy-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

C19H26N2O4 — CID 170423570

IUPACtert-butyl 3-benzoyloxy-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC1CN(OC(=O)c1ccccc1)C2
InChIInChI=1S/C19H26N2O4/c1-19(2,3)24-18(23)21-12-14-9-10-16(21)13-20(11-14)25-17(22)15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3
InChIKeyLETKFXVEOATHLG-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl 3-benzoyloxy-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate

tert-butyl 3-benzoyloxy-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate (PubChem CID 170423570) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is tert-butyl 3-benzoyloxy-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzoyloxy-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
PubChem CID170423570
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Nametert-butyl 3-benzoyloxy-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC1CN(OC(=O)c1ccccc1)C2
InChIInChI=1S/C19H26N2O4/c1-19(2,3)24-18(23)21-12-14-9-10-16(21)13-20(11-14)25-17(22)15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3
InChIKeyLETKFXVEOATHLG-UHFFFAOYSA-N
XLogP3.09
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzoyloxy-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
The IUPAC name of tert-butyl 3-benzoyloxy-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate (CID 170423570) is tert-butyl 3-benzoyloxy-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-benzoyloxy-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
The canonical SMILES for tert-butyl 3-benzoyloxy-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate is CC(C)(C)OC(=O)N1CC2CCC1CN(OC(=O)c1ccccc1)C2.
What is the InChIKey of tert-butyl 3-benzoyloxy-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
The InChIKey is LETKFXVEOATHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-19(2,3)24-18(23)21-12-14-9-10-16(21)13-20(11-14)25-17(22)15-7-5-4-6-8-15/h4-8,14,16H,9-13H2,1-3H3.
What are the key properties of tert-butyl 3-benzoyloxy-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate?
tert-butyl 3-benzoyloxy-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzoyloxy-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate is sourced from PubChem (CID 170423570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).