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

C10H14N2O5 — CID 107427148

IUPAC5-(1,4-oxazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)N2CCCOCC2)C1
InChIInChI=1S/C10H14N2O5/c13-9(12-2-1-4-16-5-3-12)8-6-7(10(14)15)11-17-8/h8H,1-6H2,(H,14,15)
InChIKeyZIRFODKDRYFZDM-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.54
Rot. Bonds2

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

5-(1,4-oxazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 107427148) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is 5-(1,4-oxazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(1,4-oxazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID107427148
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Name5-(1,4-oxazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C(=O)N2CCCOCC2)C1
InChIInChI=1S/C10H14N2O5/c13-9(12-2-1-4-16-5-3-12)8-6-7(10(14)15)11-17-8/h8H,1-6H2,(H,14,15)
InChIKeyZIRFODKDRYFZDM-UHFFFAOYSA-N
XLogP-0.54
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-oxazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(1,4-oxazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 107427148) is 5-(1,4-oxazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(1,4-oxazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(1,4-oxazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is O=C(O)C1=NOC(C(=O)N2CCCOCC2)C1.
What is the InChIKey of 5-(1,4-oxazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is ZIRFODKDRYFZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5/c13-9(12-2-1-4-16-5-3-12)8-6-7(10(14)15)11-17-8/h8H,1-6H2,(H,14,15).
What are the key properties of 5-(1,4-oxazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-(1,4-oxazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 242.23 g/mol, XLogP of -0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-oxazepane-4-carbonyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 107427148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).