(2S,5R)-6-hydroxy-7-oxo-N-(1H-pyrrol-3-yloxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C11H14N4O4 — CID 141438273

IUPAC(2S,5R)-6-hydroxy-7-oxo-N-(1H-pyrrol-3-yloxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESO=C(NOc1cc[nH]c1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C11H14N4O4/c16-10(13-19-8-3-4-12-5-8)9-2-1-7-6-14(9)11(17)15(7)18/h3-5,7,9,12,18H,1-2,6H2,(H,13,16)/t7-,9+/m1/s1
InChIKeyBJWCKDSVUWPHQV-APPZFPTMSA-N
MW266.26 g/mol
LogP0.08
Rot. Bonds3

About (2S,5R)-6-hydroxy-7-oxo-N-(1H-pyrrol-3-yloxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

(2S,5R)-6-hydroxy-7-oxo-N-(1H-pyrrol-3-yloxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 141438273) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is (2S,5R)-6-hydroxy-7-oxo-N-(1H-pyrrol-3-yloxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-6-hydroxy-7-oxo-N-(1H-pyrrol-3-yloxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID141438273
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name(2S,5R)-6-hydroxy-7-oxo-N-(1H-pyrrol-3-yloxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESO=C(NOc1cc[nH]c1)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C11H14N4O4/c16-10(13-19-8-3-4-12-5-8)9-2-1-7-6-14(9)11(17)15(7)18/h3-5,7,9,12,18H,1-2,6H2,(H,13,16)/t7-,9+/m1/s1
InChIKeyBJWCKDSVUWPHQV-APPZFPTMSA-N
XLogP0.08
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(2S)-6-hydroxy-N'-methylsulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 90228992
N-[2-(dimethylamino)ethoxy]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 140696530
(2S,5R)-6-hydroxy-7-oxo-N-phenacyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 159702913
(2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 90228644
6-hydroxy-7-oxo-N-[[(2S)-piperidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 166868058
6-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123442095
2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]oxymethyl]morpholine-4-carboxylic acid
CID 90220427
(2S,5R)-N'-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694070
6-hydroxy-7-oxo-N-(phenylcarbamoyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 122423304
(2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694065
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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-hydroxy-7-oxo-N-(1H-pyrrol-3-yloxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (2S,5R)-6-hydroxy-7-oxo-N-(1H-pyrrol-3-yloxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 141438273) is (2S,5R)-6-hydroxy-7-oxo-N-(1H-pyrrol-3-yloxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (2S,5R)-6-hydroxy-7-oxo-N-(1H-pyrrol-3-yloxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (2S,5R)-6-hydroxy-7-oxo-N-(1H-pyrrol-3-yloxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is O=C(NOc1cc[nH]c1)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of (2S,5R)-6-hydroxy-7-oxo-N-(1H-pyrrol-3-yloxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is BJWCKDSVUWPHQV-APPZFPTMSA-N. The full InChI is InChI=1S/C11H14N4O4/c16-10(13-19-8-3-4-12-5-8)9-2-1-7-6-14(9)11(17)15(7)18/h3-5,7,9,12,18H,1-2,6H2,(H,13,16)/t7-,9+/m1/s1.
What are the key properties of (2S,5R)-6-hydroxy-7-oxo-N-(1H-pyrrol-3-yloxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
(2S,5R)-6-hydroxy-7-oxo-N-(1H-pyrrol-3-yloxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 266.26 g/mol, XLogP of 0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-hydroxy-7-oxo-N-(1H-pyrrol-3-yloxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 141438273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).