methyl 3-ethyl-3-(4-fluorophenyl)-2-propan-2-yloxirane-2-carboxylate

C15H19FO3 — CID 79298959

IUPACmethyl 3-ethyl-3-(4-fluorophenyl)-2-propan-2-yloxirane-2-carboxylate
SMILESCCC1(c2ccc(F)cc2)OC1(C(=O)OC)C(C)C
InChIInChI=1S/C15H19FO3/c1-5-14(11-6-8-12(16)9-7-11)15(19-14,10(2)3)13(17)18-4/h6-10H,5H2,1-4H3
InChIKeyRGRRQIAFRGXCFB-UHFFFAOYSA-N
MW266.31 g/mol
LogP3.03
Rot. Bonds4

About methyl 3-ethyl-3-(4-fluorophenyl)-2-propan-2-yloxirane-2-carboxylate

methyl 3-ethyl-3-(4-fluorophenyl)-2-propan-2-yloxirane-2-carboxylate (PubChem CID 79298959) has the molecular formula C15H19FO3 and a molecular weight of 266.31 g/mol. Its IUPAC name is methyl 3-ethyl-3-(4-fluorophenyl)-2-propan-2-yloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-3-(4-fluorophenyl)-2-propan-2-yloxirane-2-carboxylate
PubChem CID79298959
Molecular FormulaC15H19FO3
Molecular Weight266.31 g/mol
Exact Mass266.13
IUPAC Namemethyl 3-ethyl-3-(4-fluorophenyl)-2-propan-2-yloxirane-2-carboxylate
SMILESCCC1(c2ccc(F)cc2)OC1(C(=O)OC)C(C)C
InChIInChI=1S/C15H19FO3/c1-5-14(11-6-8-12(16)9-7-11)15(19-14,10(2)3)13(17)18-4/h6-10H,5H2,1-4H3
InChIKeyRGRRQIAFRGXCFB-UHFFFAOYSA-N
XLogP3.03
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 3-ethyl-3-(4-fluorophenyl)-2-propan-2-yloxirane-2-carboxylate?
The IUPAC name of methyl 3-ethyl-3-(4-fluorophenyl)-2-propan-2-yloxirane-2-carboxylate (CID 79298959) is methyl 3-ethyl-3-(4-fluorophenyl)-2-propan-2-yloxirane-2-carboxylate.
What is the SMILES notation for methyl 3-ethyl-3-(4-fluorophenyl)-2-propan-2-yloxirane-2-carboxylate?
The canonical SMILES for methyl 3-ethyl-3-(4-fluorophenyl)-2-propan-2-yloxirane-2-carboxylate is CCC1(c2ccc(F)cc2)OC1(C(=O)OC)C(C)C.
What is the InChIKey of methyl 3-ethyl-3-(4-fluorophenyl)-2-propan-2-yloxirane-2-carboxylate?
The InChIKey is RGRRQIAFRGXCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO3/c1-5-14(11-6-8-12(16)9-7-11)15(19-14,10(2)3)13(17)18-4/h6-10H,5H2,1-4H3.
What are the key properties of methyl 3-ethyl-3-(4-fluorophenyl)-2-propan-2-yloxirane-2-carboxylate?
methyl 3-ethyl-3-(4-fluorophenyl)-2-propan-2-yloxirane-2-carboxylate has a molecular weight of 266.31 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-3-(4-fluorophenyl)-2-propan-2-yloxirane-2-carboxylate is sourced from PubChem (CID 79298959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).