tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate

C12H22N2O2 — CID 98052851

IUPACtert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CC[C@@H](C1)N2
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-6-9-4-5-10(8-14)13-9/h9-10,13H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyWFPATFQNPHQQIG-UWVGGRQHSA-N
MW226.32 g/mol
LogP1.75
Rot. Bonds

About tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate

tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate (PubChem CID 98052851) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
PubChem CID98052851
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2CC[C@@H](C1)N2
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-6-9-4-5-10(8-14)13-9/h9-10,13H,4-8H2,1-3H3/t9-,10-/m0/s1
InChIKeyWFPATFQNPHQQIG-UWVGGRQHSA-N
XLogP1.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545173
tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 167310373
tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 168903998
tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid
CID 138393747
tert-butyl (1S,6R)-3,7-diazabicyclo[4.1.0]heptane-3-carboxylate
CID 124510040
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
CID 53415348
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)acetate
CID 115314315
tert-butyl 3-piperazin-1-ylpyrrolidine-1-carboxylate
CID 53216205
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate (CID 98052851) is tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2CC[C@@H](C1)N2.
What is the InChIKey of tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
The InChIKey is WFPATFQNPHQQIG-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-7-6-9-4-5-10(8-14)13-9/h9-10,13H,4-8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate?
tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate is sourced from PubChem (CID 98052851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).