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

C12H22N2O2 — CID 118214329

IUPACtert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCNC[C@H]1CC2
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-9-4-5-10(14)8-13-7-6-9/h9-10,13H,4-8H2,1-3H3/t9?,10-/m1/s1
InChIKeyIDJDDPDWYRVJPF-QVDQXJPCSA-N
MW226.32 g/mol
LogP1.75
Rot. Bonds

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

tert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate (PubChem CID 118214329) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
PubChem CID118214329
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCNC[C@H]1CC2
InChIInChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-9-4-5-10(14)8-13-7-6-9/h9-10,13H,4-8H2,1-3H3/t9?,10-/m1/s1
InChIKeyIDJDDPDWYRVJPF-QVDQXJPCSA-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 3,8-diazabicyclo[3.2.1]octane-8-carboxylate;oxalic acid
CID 175718664
tert-butyl 8-oxa-3,10-diazabicyclo[4.3.1]decane-10-carboxylate
CID 67354905
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;hydrochloride
CID 71721058
1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)ethanone
CID 59172058
tert-butyl 3,8-diazabicyclo[4.2.1]nonane-8-carboxylate
CID 134513947
2-cyclopentyl-1-(3,9-diazabicyclo[4.2.1]nonan-9-yl)-2-methylpropan-1-one
CID 128886391
tert-butyl 3-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;ethane
CID 171827432
tert-butyl (1R,5S)-3-methylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 97267889
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561
tert-butyl 3-hydroxy-3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 53395263

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate (CID 118214329) is tert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCNC[C@H]1CC2.
What is the InChIKey of tert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
The InChIKey is IDJDDPDWYRVJPF-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-9-4-5-10(14)8-13-7-6-9/h9-10,13H,4-8H2,1-3H3/t9?,10-/m1/s1.
What are the key properties of tert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate?
tert-butyl (1R)-3,9-diazabicyclo[4.2.1]nonane-9-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 (1R)-3,9-diazabicyclo[4.2.1]nonane-9-carboxylate is sourced from PubChem (CID 118214329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).