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

C15H26N4O6 — CID 86699593

IUPACtert-butyl N-[(2S)-1-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate
SMILESC[C@@H](CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N4O6/c1-9(16-13(21)25-15(2,3)4)8-24-17-12(20)11-6-5-10-7-18(11)14(22)19(10)23/h9-11,23H,5-8H2,1-4H3,(H,16,21)(H,17,20)/t9-,10+,11-/m0/s1
InChIKeyMXSHUPNDZZTAMQ-AXFHLTTASA-N
MW358.40 g/mol
LogP0.61
Rot. Bonds5

About 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

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 (PubChem CID 86699593) has the molecular formula C15H26N4O6 and a molecular weight of 358.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate
PubChem CID86699593
Molecular FormulaC15H26N4O6
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Nametert-butyl N-[(2S)-1-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate
SMILESC[C@@H](CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N4O6/c1-9(16-13(21)25-15(2,3)4)8-24-17-12(20)11-6-5-10-7-18(11)14(22)19(10)23/h9-11,23H,5-8H2,1-4H3,(H,16,21)(H,17,20)/t9-,10+,11-/m0/s1
InChIKeyMXSHUPNDZZTAMQ-AXFHLTTASA-N
XLogP0.61
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.61
H-Bond Donors ≤ 53
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 N-[(2S)-1-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate with MolForge

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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
[(2S,5R)-2-[[(2S)-2-aminopropoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;tert-butyl N-[(2S)-1-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypropan-2-yl]carbamate;2,2,2-trifluoroacetaldehyde
CID 158570982
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
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-[(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
tert-butyl N-[(2R)-1-[2-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]carbamate;tert-butyl N-[(2R)-1-oxo-1-[2-[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate
CID 158786156
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-tert-butyl-N-ethylcarbamate
CID 140699265
2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate
CID 139484421
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O)NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is MXSHUPNDZZTAMQ-AXFHLTTASA-N. The full InChI is InChI=1S/C15H26N4O6/c1-9(16-13(21)25-15(2,3)4)8-24-17-12(20)11-6-5-10-7-18(11)14(22)19(10)23/h9-11,23H,5-8H2,1-4H3,(H,16,21)(H,17,20)/t9-,10+,11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 358.40 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 86699593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).