tert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate

C11H18N2O3 — CID 98119975

IUPACtert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CNC(=O)[C@H]1C2
InChIInChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-6-7-4-8(13)9(14)12-5-7/h7-8H,4-6H2,1-3H3,(H,12,14)/t7-,8-/m1/s1
InChIKeyDAADJQHWUYRLQY-HTQZYQBOSA-N
MW226.28 g/mol
LogP0.74
Rot. Bonds

About tert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate

tert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate (PubChem CID 98119975) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is tert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
PubChem CID98119975
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nametert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CNC(=O)[C@H]1C2
InChIInChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-6-7-4-8(13)9(14)12-5-7/h7-8H,4-6H2,1-3H3,(H,12,14)/t7-,8-/m1/s1
InChIKeyDAADJQHWUYRLQY-HTQZYQBOSA-N
XLogP0.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 78318392
tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98051561
tert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 97009666
tert-butyl 6-oxo-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 138754833
tert-butyl (1S,2R,5S)-2-methyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129374850
tert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 10220216
3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid
CID 84813116
tert-butyl 3,8-diazabicyclo[4.2.1]nonane-8-carboxylate
CID 134513947
tert-butyl (1S,9S)-4-methylsulfanyl-6-oxo-3,5,11-triazatricyclo[7.2.1.02,7]dodeca-2(7),3-diene-11-carboxylate
CID 156777092
tert-butyl 7-fluoro-6-oxo-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 165340882
tert-butyl (9aR)-9-oxo-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazine-2-carboxylate
CID 97111995
tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 75534864

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The IUPAC name of tert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate (CID 98119975) is tert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate.
What is the SMILES notation for tert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The canonical SMILES for tert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CNC(=O)[C@H]1C2.
What is the InChIKey of tert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
The InChIKey is DAADJQHWUYRLQY-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-6-7-4-8(13)9(14)12-5-7/h7-8H,4-6H2,1-3H3,(H,12,14)/t7-,8-/m1/s1.
What are the key properties of tert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate?
tert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate is sourced from PubChem (CID 98119975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).