6-hydroxy-7-oxo-N-(phenylcarbamoyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

C14H16N4O4 — CID 122423304

IUPAC6-hydroxy-7-oxo-N-(phenylcarbamoyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESO=C(NC(=O)C1CCC2CN1C(=O)N2O)Nc1ccccc1
InChIInChI=1S/C14H16N4O4/c19-12(16-13(20)15-9-4-2-1-3-5-9)11-7-6-10-8-17(11)14(21)18(10)22/h1-5,10-11,22H,6-8H2,(H2,15,16,19,20)
InChIKeyRJEHLHHKCRBOMF-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.99
Rot. Bonds2

About 6-hydroxy-7-oxo-N-(phenylcarbamoyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

6-hydroxy-7-oxo-N-(phenylcarbamoyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 122423304) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 6-hydroxy-7-oxo-N-(phenylcarbamoyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name6-hydroxy-7-oxo-N-(phenylcarbamoyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
PubChem CID122423304
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name6-hydroxy-7-oxo-N-(phenylcarbamoyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
SMILESO=C(NC(=O)C1CCC2CN1C(=O)N2O)Nc1ccccc1
InChIInChI=1S/C14H16N4O4/c19-12(16-13(20)15-9-4-2-1-3-5-9)11-7-6-10-8-17(11)14(21)18(10)22/h1-5,10-11,22H,6-8H2,(H2,15,16,19,20)
InChIKeyRJEHLHHKCRBOMF-UHFFFAOYSA-N
XLogP0.99
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-6-hydroxy-7-oxo-N-phenacyl-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 159702913
(2S)-6-hydroxy-N'-methylsulfonyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 90228992
(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-(methylsulfonylmethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 158519234
[(2S,5R)-2-(anilinocarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427804
(2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694065
[(2S)-2-[[(1R)-2-anilino-2-oxo-1-phenylethyl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166570989
1-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-3-phenylurea
CID 110747922
1-[(3-cyclopropyl-2-oxo-1,3-oxazolidin-5-yl)methyl]-3-phenylurea
CID 110315593
(2S)-2-tert-butyl-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118073765
6-hydroxy-N-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 123442095
1-(1-cyclopropylpyrrolidin-3-yl)-3-phenylurea
CID 47816038

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7-oxo-N-(phenylcarbamoyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of 6-hydroxy-7-oxo-N-(phenylcarbamoyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide (CID 122423304) is 6-hydroxy-7-oxo-N-(phenylcarbamoyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for 6-hydroxy-7-oxo-N-(phenylcarbamoyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for 6-hydroxy-7-oxo-N-(phenylcarbamoyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is O=C(NC(=O)C1CCC2CN1C(=O)N2O)Nc1ccccc1.
What is the InChIKey of 6-hydroxy-7-oxo-N-(phenylcarbamoyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is RJEHLHHKCRBOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c19-12(16-13(20)15-9-4-2-1-3-5-9)11-7-6-10-8-17(11)14(21)18(10)22/h1-5,10-11,22H,6-8H2,(H2,15,16,19,20).
What are the key properties of 6-hydroxy-7-oxo-N-(phenylcarbamoyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide?
6-hydroxy-7-oxo-N-(phenylcarbamoyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 304.31 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7-oxo-N-(phenylcarbamoyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 122423304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).