3-[(4-fluorophenyl)-methylcarbamoyl]oxetane-3-carboxylic acid

C12H12FNO4 — CID 115184938

IUPAC3-[(4-fluorophenyl)-methylcarbamoyl]oxetane-3-carboxylic acid
SMILESCN(C(=O)C1(C(=O)O)COC1)c1ccc(F)cc1
InChIInChI=1S/C12H12FNO4/c1-14(9-4-2-8(13)3-5-9)10(15)12(11(16)17)6-18-7-12/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyIFVJALSQDBOWIL-UHFFFAOYSA-N
MW253.23 g/mol
LogP0.89
Rot. Bonds3

About 3-[(4-fluorophenyl)-methylcarbamoyl]oxetane-3-carboxylic acid

3-[(4-fluorophenyl)-methylcarbamoyl]oxetane-3-carboxylic acid (PubChem CID 115184938) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)-methylcarbamoyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)-methylcarbamoyl]oxetane-3-carboxylic acid
PubChem CID115184938
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name3-[(4-fluorophenyl)-methylcarbamoyl]oxetane-3-carboxylic acid
SMILESCN(C(=O)C1(C(=O)O)COC1)c1ccc(F)cc1
InChIInChI=1S/C12H12FNO4/c1-14(9-4-2-8(13)3-5-9)10(15)12(11(16)17)6-18-7-12/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyIFVJALSQDBOWIL-UHFFFAOYSA-N
XLogP0.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(4-fluorophenyl)-methylcarbamoyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)-methylcarbamoyl]oxetane-3-carboxylic acid (CID 115184938) is 3-[(4-fluorophenyl)-methylcarbamoyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)-methylcarbamoyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)-methylcarbamoyl]oxetane-3-carboxylic acid is CN(C(=O)C1(C(=O)O)COC1)c1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)-methylcarbamoyl]oxetane-3-carboxylic acid?
The InChIKey is IFVJALSQDBOWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-14(9-4-2-8(13)3-5-9)10(15)12(11(16)17)6-18-7-12/h2-5H,6-7H2,1H3,(H,16,17).
What are the key properties of 3-[(4-fluorophenyl)-methylcarbamoyl]oxetane-3-carboxylic acid?
3-[(4-fluorophenyl)-methylcarbamoyl]oxetane-3-carboxylic acid has a molecular weight of 253.23 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)-methylcarbamoyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115184938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).