tert-butyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetate

C13H24N2O2 — CID 115314315

IUPACtert-butyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetate
SMILESCC(C)(C)OC(=O)CN1CCC2CCC(C1)N2
InChIInChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)9-15-7-6-10-4-5-11(8-15)14-10/h10-11,14H,4-9H2,1-3H3
InChIKeySAKOPOOHCQJBGZ-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.15
Rot. Bonds2

About tert-butyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetate

tert-butyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetate (PubChem CID 115314315) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetate
PubChem CID115314315
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetate
SMILESCC(C)(C)OC(=O)CN1CCC2CCC(C1)N2
InChIInChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)9-15-7-6-10-4-5-11(8-15)14-10/h10-11,14H,4-9H2,1-3H3
InChIKeySAKOPOOHCQJBGZ-UHFFFAOYSA-N
XLogP1.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetate?
The IUPAC name of tert-butyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetate (CID 115314315) is tert-butyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetate is CC(C)(C)OC(=O)CN1CCC2CCC(C1)N2.
What is the InChIKey of tert-butyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetate?
The InChIKey is SAKOPOOHCQJBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)9-15-7-6-10-4-5-11(8-15)14-10/h10-11,14H,4-9H2,1-3H3.
What are the key properties of tert-butyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetate?
tert-butyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetate has a molecular weight of 240.35 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetate is sourced from PubChem (CID 115314315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).