tert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate

C15H24N4O6 — CID 123671628

IUPACtert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(ONC(=O)C2CCC3CN2C(=O)N3O)C1
InChIInChI=1S/C15H24N4O6/c1-15(2,3)24-14(22)17-7-10(8-17)25-16-12(20)11-5-4-9-6-18(11)13(21)19(9)23/h9-11,23H,4-8H2,1-3H3,(H,16,20)
InChIKeySKLOZQQIIJOZJO-UHFFFAOYSA-N
MW356.38 g/mol
LogP0.31
Rot. Bonds3

About tert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate

tert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate (PubChem CID 123671628) has the molecular formula C15H24N4O6 and a molecular weight of 356.38 g/mol. Its IUPAC name is tert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate
PubChem CID123671628
Molecular FormulaC15H24N4O6
Molecular Weight356.38 g/mol
Exact Mass356.17
IUPAC Nametert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(ONC(=O)C2CCC3CN2C(=O)N3O)C1
InChIInChI=1S/C15H24N4O6/c1-15(2,3)24-14(22)17-7-10(8-17)25-16-12(20)11-5-4-9-6-18(11)13(21)19(9)23/h9-11,23H,4-8H2,1-3H3,(H,16,20)
InChIKeySKLOZQQIIJOZJO-UHFFFAOYSA-N
XLogP0.31
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate with MolForge

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Related Compounds

ditert-butyl 4-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxypyrazolidine-1,2-dicarboxylate
CID 123925426
tert-butyl 3-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]azetidine-1-carboxylate
CID 90228983
tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate
CID 146454746
tert-butyl (3R)-3-[[(2S,5R)-6-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate
CID 158671742
tert-butyl 4-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate
CID 86693936
tert-butyl (2S)-2-[[[(2R,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
CID 141465935
tert-butyl 3-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 158449039
tert-butyl (2S)-2-[[[(2S)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]piperidine-1-carboxylate
CID 118086804
6-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123442095
tert-butyl N-[(2S)-1-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate
CID 86699593
tert-butyl N-[2-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-2-oxoethyl]carbamate
CID 140674143
tert-butyl N-[2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl]-N-propylcarbamate
CID 118073852

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate (CID 123671628) is tert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(ONC(=O)C2CCC3CN2C(=O)N3O)C1.
What is the InChIKey of tert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate?
The InChIKey is SKLOZQQIIJOZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O6/c1-15(2,3)24-14(22)17-7-10(8-17)25-16-12(20)11-5-4-9-6-18(11)13(21)19(9)23/h9-11,23H,4-8H2,1-3H3,(H,16,20).
What are the key properties of tert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate?
tert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate is sourced from PubChem (CID 123671628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).