(2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide

C11H18N4O4 — CID 86694065

IUPAC(2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
SMILESCCCC(=O)NNC(=O)[C@H]1CC[C@H]2CN1C(=O)N2O
InChIInChI=1S/C11H18N4O4/c1-2-3-9(16)12-13-10(17)8-5-4-7-6-14(8)11(18)15(7)19/h7-8,19H,2-6H2,1H3,(H,12,16)(H,13,17)/t7-,8+/m0/s1
InChIKeyOCSLWJVTMCWJQV-JGVFFNPUSA-N
MW270.29 g/mol
LogP-0.41
Rot. Bonds3

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

(2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide (PubChem CID 86694065) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is (2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide.

Molecular Properties

Compound Name(2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
PubChem CID86694065
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Name(2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
SMILESCCCC(=O)NNC(=O)[C@H]1CC[C@H]2CN1C(=O)N2O
InChIInChI=1S/C11H18N4O4/c1-2-3-9(16)12-13-10(17)8-5-4-7-6-14(8)11(18)15(7)19/h7-8,19H,2-6H2,1H3,(H,12,16)(H,13,17)/t7-,8+/m0/s1
InChIKeyOCSLWJVTMCWJQV-JGVFFNPUSA-N
XLogP-0.41
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.41
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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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
The IUPAC name of (2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide (CID 86694065) is (2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide.
What is the SMILES notation for (2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
The canonical SMILES for (2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide is CCCC(=O)NNC(=O)[C@H]1CC[C@H]2CN1C(=O)N2O.
What is the InChIKey of (2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
The InChIKey is OCSLWJVTMCWJQV-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-2-3-9(16)12-13-10(17)8-5-4-7-6-14(8)11(18)15(7)19/h7-8,19H,2-6H2,1H3,(H,12,16)(H,13,17)/t7-,8+/m0/s1.
What are the key properties of (2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
(2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide has a molecular weight of 270.29 g/mol, XLogP of -0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide is sourced from PubChem (CID 86694065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).