(2S,5R)-6-methoxy-N-(2-methoxyethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C11H19N3O5 — CID 158952152

IUPAC(2S,5R)-6-methoxy-N-(2-methoxyethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCOCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OC
InChIInChI=1S/C11H19N3O5/c1-17-5-6-19-12-10(15)9-4-3-8-7-13(9)11(16)14(8)18-2/h8-9H,3-7H2,1-2H3,(H,12,15)/t8-,9+/m1/s1
InChIKeyRGKOYOODHDGDIT-BDAKNGLRSA-N
MW273.29 g/mol
LogP-0.49
Rot. Bonds6

About (2S,5R)-6-methoxy-N-(2-methoxyethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

(2S,5R)-6-methoxy-N-(2-methoxyethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 158952152) has the molecular formula C11H19N3O5 and a molecular weight of 273.29 g/mol. Its IUPAC name is (2S,5R)-6-methoxy-N-(2-methoxyethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-6-methoxy-N-(2-methoxyethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID158952152
Molecular FormulaC11H19N3O5
Molecular Weight273.29 g/mol
Exact Mass273.13
IUPAC Name(2S,5R)-6-methoxy-N-(2-methoxyethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESCOCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OC
InChIInChI=1S/C11H19N3O5/c1-17-5-6-19-12-10(15)9-4-3-8-7-13(9)11(16)14(8)18-2/h8-9H,3-7H2,1-2H3,(H,12,15)/t8-,9+/m1/s1
InChIKeyRGKOYOODHDGDIT-BDAKNGLRSA-N
XLogP-0.49
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-7-oxo-2-(propoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 162009021
6-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123442095
(2S)-7-oxo-6-phenylmethoxy-N-propoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 144643530
N-[2-(dimethylamino)ethoxy]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 140696530
[(2S)-2-[2-(2-methylpropylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 118086815
[(2S,5R)-2-[[3-methyl-2-(methylamino)butoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 86268925
2-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate
CID 139484421
[2-[[2-(dimethylamino)-2-oxoethoxy]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 140696516
CID 161036742
CID 161036742
(2S,5R)-N-(2-cyclopropyl-2-azaspiro[3.3]heptan-6-yl)-6-methoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 131981754
2-[[(2S,5R)-7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxyethyl N-propylcarbamate
CID 130475894
[(2S,5R)-7-oxo-2-[[(2S)-5-oxopyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 73387990

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-methoxy-N-(2-methoxyethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (2S,5R)-6-methoxy-N-(2-methoxyethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 158952152) is (2S,5R)-6-methoxy-N-(2-methoxyethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (2S,5R)-6-methoxy-N-(2-methoxyethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (2S,5R)-6-methoxy-N-(2-methoxyethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is COCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OC.
What is the InChIKey of (2S,5R)-6-methoxy-N-(2-methoxyethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is RGKOYOODHDGDIT-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H19N3O5/c1-17-5-6-19-12-10(15)9-4-3-8-7-13(9)11(16)14(8)18-2/h8-9H,3-7H2,1-2H3,(H,12,15)/t8-,9+/m1/s1.
What are the key properties of (2S,5R)-6-methoxy-N-(2-methoxyethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
(2S,5R)-6-methoxy-N-(2-methoxyethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 273.29 g/mol, XLogP of -0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-methoxy-N-(2-methoxyethoxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 158952152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).