5-(3-oxo-1,4-diazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C10H13N3O5 — CID 107427282

IUPAC5-(3-oxo-1,4-diazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C1CN(C(=O)C2CC(C(=O)O)=NO2)CCCN1
InChIInChI=1S/C10H13N3O5/c14-8-5-13(3-1-2-11-8)9(15)7-4-6(10(16)17)12-18-7/h7H,1-5H2,(H,11,14)(H,16,17)
InChIKeyLDRFKPCESKALJG-UHFFFAOYSA-N
MW255.23 g/mol
LogP-1.44
Rot. Bonds2

About 5-(3-oxo-1,4-diazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-(3-oxo-1,4-diazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107427282) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 5-(3-oxo-1,4-diazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-oxo-1,4-diazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107427282
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name5-(3-oxo-1,4-diazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C1CN(C(=O)C2CC(C(=O)O)=NO2)CCCN1
InChIInChI=1S/C10H13N3O5/c14-8-5-13(3-1-2-11-8)9(15)7-4-6(10(16)17)12-18-7/h7H,1-5H2,(H,11,14)(H,16,17)
InChIKeyLDRFKPCESKALJG-UHFFFAOYSA-N
XLogP-1.44
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-oxo-1,4-diazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(3-oxo-1,4-diazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107427282) is 5-(3-oxo-1,4-diazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-oxo-1,4-diazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(3-oxo-1,4-diazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is O=C1CN(C(=O)C2CC(C(=O)O)=NO2)CCCN1.
What is the InChIKey of 5-(3-oxo-1,4-diazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is LDRFKPCESKALJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c14-8-5-13(3-1-2-11-8)9(15)7-4-6(10(16)17)12-18-7/h7H,1-5H2,(H,11,14)(H,16,17).
What are the key properties of 5-(3-oxo-1,4-diazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-(3-oxo-1,4-diazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 255.23 g/mol, XLogP of -1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-oxo-1,4-diazepane-1-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107427282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).