tert-butyl 4-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]imidazole-1-carboxylate

C16H23N5O6 — CID 86693989

IUPACtert-butyl 4-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(CONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)c1
InChIInChI=1S/C16H23N5O6/c1-16(2,3)27-15(24)19-6-10(17-9-19)8-26-18-13(22)12-5-4-11-7-20(12)14(23)21(11)25/h6,9,11-12,25H,4-5,7-8H2,1-3H3,(H,18,22)/t11-,12+/m1/s1
InChIKeyOGPPBZALYAVPJX-NEPJUHHUSA-N
MW381.39 g/mol
LogP0.87
Rot. Bonds4

About tert-butyl 4-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]imidazole-1-carboxylate

tert-butyl 4-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]imidazole-1-carboxylate (PubChem CID 86693989) has the molecular formula C16H23N5O6 and a molecular weight of 381.39 g/mol. Its IUPAC name is tert-butyl 4-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]imidazole-1-carboxylate
PubChem CID86693989
Molecular FormulaC16H23N5O6
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Nametert-butyl 4-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(CONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)c1
InChIInChI=1S/C16H23N5O6/c1-16(2,3)27-15(24)19-6-10(17-9-19)8-26-18-13(22)12-5-4-11-7-20(12)14(23)21(11)25/h6,9,11-12,25H,4-5,7-8H2,1-3H3,(H,18,22)/t11-,12+/m1/s1
InChIKeyOGPPBZALYAVPJX-NEPJUHHUSA-N
XLogP0.87
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]imidazole-1-carboxylate (CID 86693989) is tert-butyl 4-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]imidazole-1-carboxylate is CC(C)(C)OC(=O)n1cnc(CONC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)c1.
What is the InChIKey of tert-butyl 4-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]imidazole-1-carboxylate?
The InChIKey is OGPPBZALYAVPJX-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H23N5O6/c1-16(2,3)27-15(24)19-6-10(17-9-19)8-26-18-13(22)12-5-4-11-7-20(12)14(23)21(11)25/h6,9,11-12,25H,4-5,7-8H2,1-3H3,(H,18,22)/t11-,12+/m1/s1.
What are the key properties of tert-butyl 4-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]imidazole-1-carboxylate?
tert-butyl 4-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]imidazole-1-carboxylate has a molecular weight of 381.39 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]imidazole-1-carboxylate is sourced from PubChem (CID 86693989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).