tert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C10H16N2O3 — CID 78318392

IUPACtert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C(=O)N2
InChIInChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-5-6-4-7(12)8(13)11-6/h6-7H,4-5H2,1-3H3,(H,11,13)/t6-,7-/m1/s1
InChIKeyUMGMECYEEYWYKD-RNFRBKRXSA-N
MW212.25 g/mol
LogP0.49
Rot. Bonds

About tert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 78318392) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is tert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID78318392
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Nametert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C(=O)N2
InChIInChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-5-6-4-7(12)8(13)11-6/h6-7H,4-5H2,1-3H3,(H,11,13)/t6-,7-/m1/s1
InChIKeyUMGMECYEEYWYKD-RNFRBKRXSA-N
XLogP0.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 6-oxo-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 138754833
tert-butyl (1R,5R)-4-oxo-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98119975
tert-butyl (1R,4S)-6-oxo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 97009666
tert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 10220216
tert-butyl (1R,5S)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 86655974
13-O-tert-butyl 9-O-methyl (1S,4Z,9S,12S)-11-oxo-2,7-dioxa-10,13-diazabicyclo[10.2.1]pentadec-4-ene-9,13-dicarboxylate
CID 177421869
tert-butyl (1R,5S,8S,20S,23S)-23-hydroxy-4,10-dioxo-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11,13,15-triene-6-carboxylate
CID 125415919
tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 175932519
tert-butyl (1R,4R,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 166052623
tert-butyl (1S,4S,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 166052552
3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]propanoic acid
CID 84813116
tert-butyl 4-hydroxy-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 130204248

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 78318392) is tert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C(=O)N2.
What is the InChIKey of tert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UMGMECYEEYWYKD-RNFRBKRXSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-10(2,3)15-9(14)12-5-6-4-7(12)8(13)11-6/h6-7H,4-5H2,1-3H3,(H,11,13)/t6-,7-/m1/s1.
What are the key properties of tert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 212.25 g/mol, XLogP of 0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 78318392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).