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

C13H20N4O4 — CID 86694070

IUPAC(2S,5R)-N'-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
SMILESCC1(C)C[C@@H]1C(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C13H20N4O4/c1-13(2)5-8(13)10(18)14-15-11(19)9-4-3-7-6-16(9)12(20)17(7)21/h7-9,21H,3-6H2,1-2H3,(H,14,18)(H,15,19)/t7-,8-,9+/m1/s1
InChIKeyNUZPGORXVDEJTK-HLTSFMKQSA-N
MW296.33 g/mol
LogP-0.16
Rot. Bonds2

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

(2S,5R)-N'-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide (PubChem CID 86694070) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is (2S,5R)-N'-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide.

Molecular Properties

Compound Name(2S,5R)-N'-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
PubChem CID86694070
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name(2S,5R)-N'-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
SMILESCC1(C)C[C@@H]1C(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C13H20N4O4/c1-13(2)5-8(13)10(18)14-15-11(19)9-4-3-7-6-16(9)12(20)17(7)21/h7-9,21H,3-6H2,1-2H3,(H,14,18)(H,15,19)/t7-,8-,9+/m1/s1
InChIKeyNUZPGORXVDEJTK-HLTSFMKQSA-N
XLogP-0.16
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.16
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 (2S,5R)-N'-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
The IUPAC name of (2S,5R)-N'-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide (CID 86694070) is (2S,5R)-N'-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide.
What is the SMILES notation for (2S,5R)-N'-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
The canonical SMILES for (2S,5R)-N'-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide is CC1(C)C[C@@H]1C(=O)NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of (2S,5R)-N'-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
The InChIKey is NUZPGORXVDEJTK-HLTSFMKQSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-13(2)5-8(13)10(18)14-15-11(19)9-4-3-7-6-16(9)12(20)17(7)21/h7-9,21H,3-6H2,1-2H3,(H,14,18)(H,15,19)/t7-,8-,9+/m1/s1.
What are the key properties of (2S,5R)-N'-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide?
(2S,5R)-N'-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide has a molecular weight of 296.33 g/mol, XLogP of -0.16, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N'-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide is sourced from PubChem (CID 86694070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).