tert-butyl 1,4-diazatricyclo[3.3.1.13,7]decane-4-carboxylate

C13H22N2O2 — CID 118578458

IUPACtert-butyl 1,4-diazatricyclo[3.3.1.13,7]decane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC3CC1CN(C3)C2
InChIInChI=1S/C13H22N2O2/c1-13(2,3)17-12(16)15-10-4-9-5-11(15)8-14(6-9)7-10/h9-11H,4-8H2,1-3H3
InChIKeyAMYGZHHTRMCIBS-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.70
Rot. Bonds

About tert-butyl 1,4-diazatricyclo[3.3.1.13,7]decane-4-carboxylate

tert-butyl 1,4-diazatricyclo[3.3.1.13,7]decane-4-carboxylate (PubChem CID 118578458) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl 1,4-diazatricyclo[3.3.1.13,7]decane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,4-diazatricyclo[3.3.1.13,7]decane-4-carboxylate
PubChem CID118578458
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nametert-butyl 1,4-diazatricyclo[3.3.1.13,7]decane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CC3CC1CN(C3)C2
InChIInChI=1S/C13H22N2O2/c1-13(2,3)17-12(16)15-10-4-9-5-11(15)8-14(6-9)7-10/h9-11H,4-8H2,1-3H3
InChIKeyAMYGZHHTRMCIBS-UHFFFAOYSA-N
XLogP1.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,4-diazatricyclo[3.3.1.13,7]decane-4-carboxylate?
The IUPAC name of tert-butyl 1,4-diazatricyclo[3.3.1.13,7]decane-4-carboxylate (CID 118578458) is tert-butyl 1,4-diazatricyclo[3.3.1.13,7]decane-4-carboxylate.
What is the SMILES notation for tert-butyl 1,4-diazatricyclo[3.3.1.13,7]decane-4-carboxylate?
The canonical SMILES for tert-butyl 1,4-diazatricyclo[3.3.1.13,7]decane-4-carboxylate is CC(C)(C)OC(=O)N1C2CC3CC1CN(C3)C2.
What is the InChIKey of tert-butyl 1,4-diazatricyclo[3.3.1.13,7]decane-4-carboxylate?
The InChIKey is AMYGZHHTRMCIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-13(2,3)17-12(16)15-10-4-9-5-11(15)8-14(6-9)7-10/h9-11H,4-8H2,1-3H3.
What are the key properties of tert-butyl 1,4-diazatricyclo[3.3.1.13,7]decane-4-carboxylate?
tert-butyl 1,4-diazatricyclo[3.3.1.13,7]decane-4-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,4-diazatricyclo[3.3.1.13,7]decane-4-carboxylate is sourced from PubChem (CID 118578458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).