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

C15H17N3O4 — CID 159702913

IUPAC(2S,5R)-6-hydroxy-7-oxo-N-phenacyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESO=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O)c1ccccc1
InChIInChI=1S/C15H17N3O4/c19-13(10-4-2-1-3-5-10)8-16-14(20)12-7-6-11-9-17(12)15(21)18(11)22/h1-5,11-12,22H,6-9H2,(H,16,20)/t11-,12+/m1/s1
InChIKeyJWTHBDJUJSIPDP-NEPJUHHUSA-N
MW303.32 g/mol
LogP0.64
Rot. Bonds4

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

(2S,5R)-6-hydroxy-7-oxo-N-phenacyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 159702913) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is (2S,5R)-6-hydroxy-7-oxo-N-phenacyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-6-hydroxy-7-oxo-N-phenacyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID159702913
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name(2S,5R)-6-hydroxy-7-oxo-N-phenacyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESO=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O)c1ccccc1
InChIInChI=1S/C15H17N3O4/c19-13(10-4-2-1-3-5-10)8-16-14(20)12-7-6-11-9-17(12)15(21)18(11)22/h1-5,11-12,22H,6-9H2,(H,16,20)/t11-,12+/m1/s1
InChIKeyJWTHBDJUJSIPDP-NEPJUHHUSA-N
XLogP0.64
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,5R)-6-hydroxy-7-oxo-N-phenacyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide with MolForge

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Related Compounds

[(2S,5R)-7-oxo-2-(phenacylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 149001630
6-hydroxy-7-oxo-N-(phenylcarbamoyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 122423304
(2S,5R)-6-hydroxy-N-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158519234
(2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 90228644
(2S,5R)-6-hydroxy-7-oxo-N-(1H-pyrrol-3-yloxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 141438273
(2S,5R)-6-hydroxy-N-(3-methyl-2-oxobutyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide;[(2S,5R)-2-[(3-methyl-2-oxobutyl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 157448377
(2S)-6-hydroxy-N'-methylsulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 90228992
(2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694065
N-phenacylcyclohexanecarboxamide
CID 54070217
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
(2S,5R)-7-oxo-N-(2-oxohexyl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 157357116
(2S,5R)-N'-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694070

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-hydroxy-7-oxo-N-phenacyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (2S,5R)-6-hydroxy-7-oxo-N-phenacyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 159702913) is (2S,5R)-6-hydroxy-7-oxo-N-phenacyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (2S,5R)-6-hydroxy-7-oxo-N-phenacyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (2S,5R)-6-hydroxy-7-oxo-N-phenacyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is O=C(CNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O)c1ccccc1.
What is the InChIKey of (2S,5R)-6-hydroxy-7-oxo-N-phenacyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is JWTHBDJUJSIPDP-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H17N3O4/c19-13(10-4-2-1-3-5-10)8-16-14(20)12-7-6-11-9-17(12)15(21)18(11)22/h1-5,11-12,22H,6-9H2,(H,16,20)/t11-,12+/m1/s1.
What are the key properties of (2S,5R)-6-hydroxy-7-oxo-N-phenacyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
(2S,5R)-6-hydroxy-7-oxo-N-phenacyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 303.32 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-hydroxy-7-oxo-N-phenacyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 159702913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).