tert-butyl (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-carboxylate

C11H20N2O2 — CID 97110879

IUPACtert-butyl (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2NCCC[C@@H]21
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-8-9(13)5-4-6-12-8/h8-9,12H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyFDFLOMHRKLYFOT-IUCAKERBSA-N
MW212.29 g/mol
LogP1.36
Rot. Bonds

About tert-butyl (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-carboxylate

tert-butyl (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-carboxylate (PubChem CID 97110879) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is tert-butyl (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-carboxylate
PubChem CID97110879
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Nametert-butyl (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2NCCC[C@@H]21
InChIInChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-8-9(13)5-4-6-12-8/h8-9,12H,4-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyFDFLOMHRKLYFOT-IUCAKERBSA-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 (1S,5S)-2,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 97290175
tert-butyl (3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86332351
tert-butyl 8-methyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine-5-carboxylate
CID 82667287
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxaline-1-carboxylate
CID 58110345
tert-butyl 2,3,3a,5,6,7,8,8a-octahydro-1H-pyrrolo[3,2-b]azepine-4-carboxylate
CID 118488087
tert-butyl 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 68729079
tert-butyl (2R,5R)-2,5-dicyclopropylpiperazine-1-carboxylate
CID 95396444
tert-butyl (4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine-6-carboxylate
CID 71305999
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate
CID 15357285
tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride
CID 134819080
tert-butyl 2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate
CID 130003318

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-carboxylate?
The IUPAC name of tert-butyl (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-carboxylate (CID 97110879) is tert-butyl (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-carboxylate.
What is the SMILES notation for tert-butyl (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-carboxylate?
The canonical SMILES for tert-butyl (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2NCCC[C@@H]21.
What is the InChIKey of tert-butyl (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-carboxylate?
The InChIKey is FDFLOMHRKLYFOT-IUCAKERBSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-8-9(13)5-4-6-12-8/h8-9,12H,4-7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-carboxylate?
tert-butyl (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-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 (1S,6S)-2,7-diazabicyclo[4.2.0]octane-7-carboxylate is sourced from PubChem (CID 97110879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).