ditert-butyl 4-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxypyrazolidine-1,2-dicarboxylate

C20H33N5O8 — CID 123925426

IUPACditert-butyl 4-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxypyrazolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(ONC(=O)C2CCC3CN2C(=O)N3O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N5O8/c1-19(2,3)31-17(28)23-10-13(11-24(23)18(29)32-20(4,5)6)33-21-15(26)14-8-7-12-9-22(14)16(27)25(12)30/h12-14,30H,7-11H2,1-6H3,(H,21,26)
InChIKeyPHYXMTDPTKCOMJ-UHFFFAOYSA-N
MW471.51 g/mol
LogP1.46
Rot. Bonds3

About ditert-butyl 4-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxypyrazolidine-1,2-dicarboxylate

ditert-butyl 4-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxypyrazolidine-1,2-dicarboxylate (PubChem CID 123925426) has the molecular formula C20H33N5O8 and a molecular weight of 471.51 g/mol. Its IUPAC name is ditert-butyl 4-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxypyrazolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxypyrazolidine-1,2-dicarboxylate
PubChem CID123925426
Molecular FormulaC20H33N5O8
Molecular Weight471.51 g/mol
Exact Mass471.23
IUPAC Nameditert-butyl 4-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxypyrazolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC(ONC(=O)C2CCC3CN2C(=O)N3O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H33N5O8/c1-19(2,3)31-17(28)23-10-13(11-24(23)18(29)32-20(4,5)6)33-21-15(26)14-8-7-12-9-22(14)16(27)25(12)30/h12-14,30H,7-11H2,1-6H3,(H,21,26)
InChIKeyPHYXMTDPTKCOMJ-UHFFFAOYSA-N
XLogP1.46
TPSA141.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 51.46
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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Related Compounds

tert-butyl 3-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyazetidine-1-carboxylate
CID 123671628
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 (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 (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 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 4-[[(2S,5R)-7-oxo-6-sulfooxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate
CID 86693936
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 ditert-butyl 4-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxypyrazolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 4-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxypyrazolidine-1,2-dicarboxylate (CID 123925426) is ditert-butyl 4-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxypyrazolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxypyrazolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 4-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxypyrazolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CC(ONC(=O)C2CCC3CN2C(=O)N3O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 4-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxypyrazolidine-1,2-dicarboxylate?
The InChIKey is PHYXMTDPTKCOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O8/c1-19(2,3)31-17(28)23-10-13(11-24(23)18(29)32-20(4,5)6)33-21-15(26)14-8-7-12-9-22(14)16(27)25(12)30/h12-14,30H,7-11H2,1-6H3,(H,21,26).
What are the key properties of ditert-butyl 4-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxypyrazolidine-1,2-dicarboxylate?
ditert-butyl 4-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxypyrazolidine-1,2-dicarboxylate has a molecular weight of 471.51 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-[(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxypyrazolidine-1,2-dicarboxylate is sourced from PubChem (CID 123925426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).