1-[4-(azetidine-2-carbonyloxy)-2,3-dihydroxy-4-oxobutanoyl]oxyazetidine-2-carboxylic acid

C12H16N2O9 — CID 87758528

IUPAC1-[4-(azetidine-2-carbonyloxy)-2,3-dihydroxy-4-oxobutanoyl]oxyazetidine-2-carboxylic acid
SMILESO=C(OC(=O)C(O)C(O)C(=O)ON1CCC1C(=O)O)C1CCN1
InChIInChI=1S/C12H16N2O9/c15-7(11(20)22-10(19)5-1-3-13-5)8(16)12(21)23-14-4-2-6(14)9(17)18/h5-8,13,15-16H,1-4H2,(H,17,18)
InChIKeyGULIVSPPNUOOPJ-UHFFFAOYSA-N
MW332.27 g/mol
LogP-3.24
Rot. Bonds6

About 1-[4-(azetidine-2-carbonyloxy)-2,3-dihydroxy-4-oxobutanoyl]oxyazetidine-2-carboxylic acid

1-[4-(azetidine-2-carbonyloxy)-2,3-dihydroxy-4-oxobutanoyl]oxyazetidine-2-carboxylic acid (PubChem CID 87758528) has the molecular formula C12H16N2O9 and a molecular weight of 332.27 g/mol. Its IUPAC name is 1-[4-(azetidine-2-carbonyloxy)-2,3-dihydroxy-4-oxobutanoyl]oxyazetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(azetidine-2-carbonyloxy)-2,3-dihydroxy-4-oxobutanoyl]oxyazetidine-2-carboxylic acid
PubChem CID87758528
Molecular FormulaC12H16N2O9
Molecular Weight332.27 g/mol
Exact Mass332.09
IUPAC Name1-[4-(azetidine-2-carbonyloxy)-2,3-dihydroxy-4-oxobutanoyl]oxyazetidine-2-carboxylic acid
SMILESO=C(OC(=O)C(O)C(O)C(=O)ON1CCC1C(=O)O)C1CCN1
InChIInChI=1S/C12H16N2O9/c15-7(11(20)22-10(19)5-1-3-13-5)8(16)12(21)23-14-4-2-6(14)9(17)18/h5-8,13,15-16H,1-4H2,(H,17,18)
InChIKeyGULIVSPPNUOOPJ-UHFFFAOYSA-N
XLogP-3.24
TPSA162.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 5-3.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidine-2-carbonyloxy)-2,3-dihydroxy-4-oxobutanoyl]oxyazetidine-2-carboxylic acid?
The IUPAC name of 1-[4-(azetidine-2-carbonyloxy)-2,3-dihydroxy-4-oxobutanoyl]oxyazetidine-2-carboxylic acid (CID 87758528) is 1-[4-(azetidine-2-carbonyloxy)-2,3-dihydroxy-4-oxobutanoyl]oxyazetidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(azetidine-2-carbonyloxy)-2,3-dihydroxy-4-oxobutanoyl]oxyazetidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(azetidine-2-carbonyloxy)-2,3-dihydroxy-4-oxobutanoyl]oxyazetidine-2-carboxylic acid is O=C(OC(=O)C(O)C(O)C(=O)ON1CCC1C(=O)O)C1CCN1.
What is the InChIKey of 1-[4-(azetidine-2-carbonyloxy)-2,3-dihydroxy-4-oxobutanoyl]oxyazetidine-2-carboxylic acid?
The InChIKey is GULIVSPPNUOOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O9/c15-7(11(20)22-10(19)5-1-3-13-5)8(16)12(21)23-14-4-2-6(14)9(17)18/h5-8,13,15-16H,1-4H2,(H,17,18).
What are the key properties of 1-[4-(azetidine-2-carbonyloxy)-2,3-dihydroxy-4-oxobutanoyl]oxyazetidine-2-carboxylic acid?
1-[4-(azetidine-2-carbonyloxy)-2,3-dihydroxy-4-oxobutanoyl]oxyazetidine-2-carboxylic acid has a molecular weight of 332.27 g/mol, XLogP of -3.24, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidine-2-carbonyloxy)-2,3-dihydroxy-4-oxobutanoyl]oxyazetidine-2-carboxylic acid is sourced from PubChem (CID 87758528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).