tert-butyl N-[2-[[hydroxy-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]amino]oxyethyl]carbamate

C14H26N4O6 — CID 134374783

IUPACtert-butyl N-[2-[[hydroxy-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]amino]oxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCONC(O)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C14H26N4O6/c1-14(2,3)24-12(20)15-6-7-23-16-11(19)10-5-4-9-8-17(10)13(21)18(9)22/h9-11,16,19,22H,4-8H2,1-3H3,(H,15,20)/t9-,10+,11?/m1/s1
InChIKeyWXMAYBKWVSJPCL-JKIOLJMWSA-N
MW346.38 g/mol
LogP0.01
Rot. Bonds6

About tert-butyl N-[2-[[hydroxy-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]amino]oxyethyl]carbamate

tert-butyl N-[2-[[hydroxy-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]amino]oxyethyl]carbamate (PubChem CID 134374783) has the molecular formula C14H26N4O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is tert-butyl N-[2-[[hydroxy-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]amino]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[hydroxy-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]amino]oxyethyl]carbamate
PubChem CID134374783
Molecular FormulaC14H26N4O6
Molecular Weight346.38 g/mol
Exact Mass346.19
IUPAC Nametert-butyl N-[2-[[hydroxy-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]amino]oxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCONC(O)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C14H26N4O6/c1-14(2,3)24-12(20)15-6-7-23-16-11(19)10-5-4-9-8-17(10)13(21)18(9)22/h9-11,16,19,22H,4-8H2,1-3H3,(H,15,20)/t9-,10+,11?/m1/s1
InChIKeyWXMAYBKWVSJPCL-JKIOLJMWSA-N
XLogP0.01
TPSA123.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 N-[2-[[hydroxy-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]amino]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[hydroxy-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]amino]oxyethyl]carbamate (CID 134374783) is tert-butyl N-[2-[[hydroxy-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]amino]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[hydroxy-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]amino]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[hydroxy-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]amino]oxyethyl]carbamate is CC(C)(C)OC(=O)NCCONC(O)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of tert-butyl N-[2-[[hydroxy-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]amino]oxyethyl]carbamate?
The InChIKey is WXMAYBKWVSJPCL-JKIOLJMWSA-N. The full InChI is InChI=1S/C14H26N4O6/c1-14(2,3)24-12(20)15-6-7-23-16-11(19)10-5-4-9-8-17(10)13(21)18(9)22/h9-11,16,19,22H,4-8H2,1-3H3,(H,15,20)/t9-,10+,11?/m1/s1.
What are the key properties of tert-butyl N-[2-[[hydroxy-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]amino]oxyethyl]carbamate?
tert-butyl N-[2-[[hydroxy-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]amino]oxyethyl]carbamate has a molecular weight of 346.38 g/mol, XLogP of 0.01, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[hydroxy-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]amino]oxyethyl]carbamate is sourced from PubChem (CID 134374783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).