tert-butyl 9-methyl-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate

C13H24N2O2 — CID 144976888

IUPACtert-butyl 9-methyl-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate
SMILESCC1C2CCCN1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O2/c1-10-11-6-5-7-14(10)8-9-15(11)12(16)17-13(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyPDTJCOJEZCCJPO-UHFFFAOYSA-N
MW240.35 g/mol
LogP2.09
Rot. Bonds

About tert-butyl 9-methyl-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate

tert-butyl 9-methyl-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate (PubChem CID 144976888) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl 9-methyl-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-methyl-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate
PubChem CID144976888
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl 9-methyl-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate
SMILESCC1C2CCCN1CCN2C(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O2/c1-10-11-6-5-7-14(10)8-9-15(11)12(16)17-13(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyPDTJCOJEZCCJPO-UHFFFAOYSA-N
XLogP2.09
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-methyl-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate?
The IUPAC name of tert-butyl 9-methyl-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate (CID 144976888) is tert-butyl 9-methyl-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate.
What is the SMILES notation for tert-butyl 9-methyl-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate?
The canonical SMILES for tert-butyl 9-methyl-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate is CC1C2CCCN1CCN2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 9-methyl-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate?
The InChIKey is PDTJCOJEZCCJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-10-11-6-5-7-14(10)8-9-15(11)12(16)17-13(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 9-methyl-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate?
tert-butyl 9-methyl-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate has a molecular weight of 240.35 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-methyl-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate is sourced from PubChem (CID 144976888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).