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

C45H66N8O12 — CID 158449039

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(ONC(=O)[C@@H]1CC[C@@H]3CN1C(=O)N3O)C2.CC(C)(C)OC(=O)N1C2CCC1CC(ONC(=O)[C@@H]1CC[C@@H]3CN1C(=O)N3OCc1ccccc1)C2
InChIInChI=1S/C26H36N4O6.C19H30N4O6/c1-26(2,3)35-25(33)29-18-9-10-19(29)14-21(13-18)36-27-23(31)22-12-11-20-15-28(22)24(32)30(20)34-16-17-7-5-4-6-8-17;1-19(2,3)28-18(26)22-11-4-5-12(22)9-14(8-11)29-20-16(24)15-7-6-13-10-21(15)17(25)23(13)27/h4-8,18-22H,9-16H2,1-3H3,(H,27,31);11-15,27H,4-10H2,1-3H3,(H,20,24)/t18?,19?,20-,21?,22+;11?,12?,13-,14?,15+/m11/s1
InChIKeyHDTDCOQAYKBQIC-NKUJDWGFSA-N
MW911.07 g/mol
LogP4.99
Rot. Bonds9

About 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

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 (PubChem CID 158449039) has the molecular formula C45H66N8O12 and a molecular weight of 911.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158449039
Molecular FormulaC45H66N8O12
Molecular Weight911.07 g/mol
Exact Mass910.48
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(ONC(=O)[C@@H]1CC[C@@H]3CN1C(=O)N3O)C2.CC(C)(C)OC(=O)N1C2CCC1CC(ONC(=O)[C@@H]1CC[C@@H]3CN1C(=O)N3OCc1ccccc1)C2
InChIInChI=1S/C26H36N4O6.C19H30N4O6/c1-26(2,3)35-25(33)29-18-9-10-19(29)14-21(13-18)36-27-23(31)22-12-11-20-15-28(22)24(32)30(20)34-16-17-7-5-4-6-8-17;1-19(2,3)28-18(26)22-11-4-5-12(22)9-14(8-11)29-20-16(24)15-7-6-13-10-21(15)17(25)23(13)27/h4-8,18-22H,9-16H2,1-3H3,(H,27,31);11-15,27H,4-10H2,1-3H3,(H,20,24)/t18?,19?,20-,21?,22+;11?,12?,13-,14?,15+/m11/s1
InChIKeyHDTDCOQAYKBQIC-NKUJDWGFSA-N
XLogP4.99
TPSA212.30 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.07
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
tert-butyl (5S)-2-oxo-5-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylate
CID 118073932
tert-butyl (3S)-3-aminooxypiperidine-1-carboxylate;tert-butyl (3S)-3-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxypiperidine-1-carboxylate;methane;(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 161387462
tert-butyl 7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 67979908
tert-butyl (2S,4S)-4-fluoro-2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]pyrrolidine-1-carboxylate
CID 140903969
(2S,5R)-7-oxo-6-phenylmethoxy-N-(1-prop-1-en-2-ylpiperidin-4-yl)oxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158117600
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 2-[[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]-1,4-oxazepane-4-carboxylate
CID 86693996
tert-butyl (2R,4R)-4-methyl-2-[2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]acetyl]pyrrolidine-1-carboxylate
CID 157255105
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[2-(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)hydrazinyl]ethyl]amino]piperidine-1-carboxylate
CID 123448890
tert-butyl N-[2-[(7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl)amino]oxyethylcarbamoyl]carbamate
CID 123973399

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C2CCC1CC(ONC(=O)[C@@H]1CC[C@@H]3CN1C(=O)N3O)C2.CC(C)(C)OC(=O)N1C2CCC1CC(ONC(=O)[C@@H]1CC[C@@H]3CN1C(=O)N3OCc1ccccc1)C2.
What is the InChIKey of 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?
The InChIKey is HDTDCOQAYKBQIC-NKUJDWGFSA-N. The full InChI is InChI=1S/C26H36N4O6.C19H30N4O6/c1-26(2,3)35-25(33)29-18-9-10-19(29)14-21(13-18)36-27-23(31)22-12-11-20-15-28(22)24(32)30(20)34-16-17-7-5-4-6-8-17;1-19(2,3)28-18(26)22-11-4-5-12(22)9-14(8-11)29-20-16(24)15-7-6-13-10-21(15)17(25)23(13)27/h4-8,18-22H,9-16H2,1-3H3,(H,27,31);11-15,27H,4-10H2,1-3H3,(H,20,24)/t18?,19?,20-,21?,22+;11?,12?,13-,14?,15+/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 911.07 g/mol, XLogP of 4.99, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158449039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).