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

C12H12FNO4 — CID 115184975

IUPAC3-[(4-fluorophenyl)methylcarbamoyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(C(=O)NCc2ccc(F)cc2)COC1
InChIInChI=1S/C12H12FNO4/c13-9-3-1-8(2-4-9)5-14-10(15)12(11(16)17)6-18-7-12/h1-4H,5-7H2,(H,14,15)(H,16,17)
InChIKeyUSBGZBULNPIJGR-UHFFFAOYSA-N
MW253.23 g/mol
LogP0.54
Rot. Bonds4

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

3-[(4-fluorophenyl)methylcarbamoyl]oxetane-3-carboxylic acid (PubChem CID 115184975) 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 CID115184975
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name3-[(4-fluorophenyl)methylcarbamoyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(C(=O)NCc2ccc(F)cc2)COC1
InChIInChI=1S/C12H12FNO4/c13-9-3-1-8(2-4-9)5-14-10(15)12(11(16)17)6-18-7-12/h1-4H,5-7H2,(H,14,15)(H,16,17)
InChIKeyUSBGZBULNPIJGR-UHFFFAOYSA-N
XLogP0.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 62097119
3-(thiophen-2-ylmethylcarbamoyl)oxetane-3-carboxylic acid
CID 115184971
1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80592729
N-[(4-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919837
4-[[[4-(4-fluorophenyl)oxane-4-carbonyl]amino]methyl]benzoic acid
CID 119128001
1-N'-tert-butyl-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975813
1-N'-[(4-fluorophenyl)methyl]-1-N-prop-2-enylcyclopropane-1,1-dicarboxamide
CID 108970806
1-carbamothioyl-N-[(4-fluorophenyl)methyl]cyclopentane-1-carboxamide
CID 55037907
3-[(2,4-dimethylphenyl)methylcarbamoyl]oxetane-3-carboxylic acid
CID 115184980
N-[(4-fluorophenyl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 2540117
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-[(4-fluorophenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108975780
ethyl 1-[(4-fluorophenyl)methylcarbamoyl]cyclopropane-1-carboxylate
CID 44541628

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 115184975) 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 O=C(O)C1(C(=O)NCc2ccc(F)cc2)COC1.
What is the InChIKey of 3-[(4-fluorophenyl)methylcarbamoyl]oxetane-3-carboxylic acid?
The InChIKey is USBGZBULNPIJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c13-9-3-1-8(2-4-9)5-14-10(15)12(11(16)17)6-18-7-12/h1-4H,5-7H2,(H,14,15)(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 0.54, 4 rotatable bonds, 2 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 115184975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).