tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

C11H20N2O2 — CID 167310373

IUPACtert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC[C@@H](C1)N2
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8/h8-9,12H,4-7H2,1-3H3/t8-,9?/m0/s1
InChIKeyPSDAEKDIOQXLLC-IENPIDJESA-N
MW212.29 g/mol
LogP1.36
Rot. Bonds

About tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 167310373) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID167310373
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Nametert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC[C@@H](C1)N2
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8/h8-9,12H,4-7H2,1-3H3/t8-,9?/m0/s1
InChIKeyPSDAEKDIOQXLLC-IENPIDJESA-N
XLogP1.36
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
CID 18545173
tert-butyl (1S,6S)-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 98052851
tert-butyl 7-methyl-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
CID 53415348
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71720972
tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 8-(1-methylpyrazol-4-yl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 122507916
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid
CID 138393747
tert-butyl (3aS,8aR)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate
CID 71306003

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate (CID 167310373) is tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC[C@@H](C1)N2.
What is the InChIKey of tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is PSDAEKDIOQXLLC-IENPIDJESA-N. The full InChI is InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-8-4-5-9(7-13)12-8/h8-9,12H,4-7H2,1-3H3/t8-,9?/m0/s1.
What are the key properties of tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 1.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 167310373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).