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Clavulanic acid

C8H9NO5 — CID 5280980

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
InChIInChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
InChIKeyHZZVJAQRINQKSD-PBFISZAISA-N
MW199.16 g/mol
LogP-1.10
Rot. Bonds2

About Clavulanic acid

Clavulanic acid (PubChem CID 5280980) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound NameClavulanic acid
PubChem CID5280980
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name(2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
InChIInChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
InChIKeyHZZVJAQRINQKSD-PBFISZAISA-N
XLogP-1.10
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Potassium Clavulanate
CID 23665591
Clavulanate sodium
CID 23670298
4-Oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 3-(2-hydroxyethylidene)-7-oxo-, lithium salt (1:1), (2R,3Z,5R)-
CID 23714647
Clavaminate
CID 25244090
(3R,5R)-clavulanate-9-aldehyde
CID 86289608
lithium (2R,5S)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 73265246
3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
CID 2172
(2S,3E,5S)-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 5280978
(2R,3E,5R)-3-(2-Hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
CID 5281002
Clavaminic acid
CID 5460408

Frequently Asked Questions

What is the IUPAC name of Clavulanic acid?
The IUPAC name of Clavulanic acid (CID 5280980) is (2R,3Z,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for Clavulanic acid?
The canonical SMILES for Clavulanic acid is O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.
What is the InChIKey of Clavulanic acid?
The InChIKey is HZZVJAQRINQKSD-PBFISZAISA-N. The full InChI is InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1.
What are the key properties of Clavulanic acid?
Clavulanic acid has a molecular weight of 199.16 g/mol, XLogP of -1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Clavulanic acid is sourced from PubChem (CID 5280980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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