2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-tert-butyl-N-ethylcarbamate

C16H28N4O6 — CID 140699265

IUPAC2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-tert-butyl-N-ethylcarbamate
SMILESCCN(C(=O)OCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O)C(C)(C)C
InChIInChI=1S/C16H28N4O6/c1-5-19(16(2,3)4)15(23)25-8-9-26-17-13(21)12-7-6-11-10-18(12)14(22)20(11)24/h11-12,24H,5-10H2,1-4H3,(H,17,21)/t11-,12+/m1/s1
InChIKeyYPNIKPUPEXGHLQ-NEPJUHHUSA-N
MW372.42 g/mol
LogP0.95
Rot. Bonds6

About 2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-tert-butyl-N-ethylcarbamate

2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-tert-butyl-N-ethylcarbamate (PubChem CID 140699265) has the molecular formula C16H28N4O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-tert-butyl-N-ethylcarbamate.

Molecular Properties

Compound Name2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-tert-butyl-N-ethylcarbamate
PubChem CID140699265
Molecular FormulaC16H28N4O6
Molecular Weight372.42 g/mol
Exact Mass372.20
IUPAC Name2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-tert-butyl-N-ethylcarbamate
SMILESCCN(C(=O)OCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O)C(C)(C)C
InChIInChI=1S/C16H28N4O6/c1-5-19(16(2,3)4)15(23)25-8-9-26-17-13(21)12-7-6-11-10-18(12)14(22)20(11)24/h11-12,24H,5-10H2,1-4H3,(H,17,21)/t11-,12+/m1/s1
InChIKeyYPNIKPUPEXGHLQ-NEPJUHHUSA-N
XLogP0.95
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123442095
N-[2-(dimethylamino)ethoxy]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 140696530
2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate
CID 139484421
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
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
ditert-butyl 4-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxypyrazolidine-1,2-dicarboxylate
CID 123925426
(2S,5R)-6-methoxy-N-(2-methoxyethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158952152
(2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 90228644
tert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate
CID 123671628
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-7-oxo-N-[[(2S)-piperidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 166868058
(2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694065

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-tert-butyl-N-ethylcarbamate?
The IUPAC name of 2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-tert-butyl-N-ethylcarbamate (CID 140699265) is 2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-tert-butyl-N-ethylcarbamate.
What is the SMILES notation for 2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-tert-butyl-N-ethylcarbamate?
The canonical SMILES for 2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-tert-butyl-N-ethylcarbamate is CCN(C(=O)OCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O)C(C)(C)C.
What is the InChIKey of 2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-tert-butyl-N-ethylcarbamate?
The InChIKey is YPNIKPUPEXGHLQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H28N4O6/c1-5-19(16(2,3)4)15(23)25-8-9-26-17-13(21)12-7-6-11-10-18(12)14(22)20(11)24/h11-12,24H,5-10H2,1-4H3,(H,17,21)/t11-,12+/m1/s1.
What are the key properties of 2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-tert-butyl-N-ethylcarbamate?
2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-tert-butyl-N-ethylcarbamate has a molecular weight of 372.42 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-tert-butyl-N-ethylcarbamate is sourced from PubChem (CID 140699265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).