ethyl 3-[(3-fluorophenyl)carbamoyl]oxirane-2-carboxylate

C12H12FNO4 — CID 13150818

IUPACethyl 3-[(3-fluorophenyl)carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C12H12FNO4/c1-2-17-12(16)10-9(18-10)11(15)14-8-5-3-4-7(13)6-8/h3-6,9-10H,2H2,1H3,(H,14,15)
InChIKeyWCZQCXLURQEEEJ-UHFFFAOYSA-N
MW253.23 g/mol
LogP1.09
Rot. Bonds4

About ethyl 3-[(3-fluorophenyl)carbamoyl]oxirane-2-carboxylate

ethyl 3-[(3-fluorophenyl)carbamoyl]oxirane-2-carboxylate (PubChem CID 13150818) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is ethyl 3-[(3-fluorophenyl)carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-fluorophenyl)carbamoyl]oxirane-2-carboxylate
PubChem CID13150818
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Nameethyl 3-[(3-fluorophenyl)carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C12H12FNO4/c1-2-17-12(16)10-9(18-10)11(15)14-8-5-3-4-7(13)6-8/h3-6,9-10H,2H2,1H3,(H,14,15)
InChIKeyWCZQCXLURQEEEJ-UHFFFAOYSA-N
XLogP1.09
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-fluorophenyl)carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl 3-[(3-fluorophenyl)carbamoyl]oxirane-2-carboxylate (CID 13150818) is ethyl 3-[(3-fluorophenyl)carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-[(3-fluorophenyl)carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 3-[(3-fluorophenyl)carbamoyl]oxirane-2-carboxylate is CCOC(=O)C1OC1C(=O)Nc1cccc(F)c1.
What is the InChIKey of ethyl 3-[(3-fluorophenyl)carbamoyl]oxirane-2-carboxylate?
The InChIKey is WCZQCXLURQEEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-2-17-12(16)10-9(18-10)11(15)14-8-5-3-4-7(13)6-8/h3-6,9-10H,2H2,1H3,(H,14,15).
What are the key properties of ethyl 3-[(3-fluorophenyl)carbamoyl]oxirane-2-carboxylate?
ethyl 3-[(3-fluorophenyl)carbamoyl]oxirane-2-carboxylate has a molecular weight of 253.23 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-fluorophenyl)carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 13150818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).