methyl 3-[(4-fluorophenyl)methyl]-2,3-dimethyloxirane-2-carboxylate

C13H15FO3 — CID 114834899

IUPACmethyl 3-[(4-fluorophenyl)methyl]-2,3-dimethyloxirane-2-carboxylate
SMILESCOC(=O)C1(C)OC1(C)Cc1ccc(F)cc1
InChIInChI=1S/C13H15FO3/c1-12(13(2,17-12)11(15)16-3)8-9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3
InChIKeyASYLYCDGXIOVCX-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.09
Rot. Bonds3

About methyl 3-[(4-fluorophenyl)methyl]-2,3-dimethyloxirane-2-carboxylate

methyl 3-[(4-fluorophenyl)methyl]-2,3-dimethyloxirane-2-carboxylate (PubChem CID 114834899) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-2,3-dimethyloxirane-2-carboxylate
PubChem CID114834899
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-2,3-dimethyloxirane-2-carboxylate
SMILESCOC(=O)C1(C)OC1(C)Cc1ccc(F)cc1
InChIInChI=1S/C13H15FO3/c1-12(13(2,17-12)11(15)16-3)8-9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3
InChIKeyASYLYCDGXIOVCX-UHFFFAOYSA-N
XLogP2.09
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.09
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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Related Compounds

methyl 5-[(4-fluorophenyl)methyl]-4-oxaspiro[2.4]heptane-5-carboxylate
CID 67159889
methyl 3-(4-ethylphenyl)-2,3-dimethyloxirane-2-carboxylate
CID 66436303
methyl (4S)-4-[(4-fluorophenyl)methyl]-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 11313008
1-(4-fluorophenyl)pentane-2,4-dione
CID 57447744
methyl 2-chloro-3-ethyl-3-(4-fluorophenyl)oxirane-2-carboxylate
CID 103354828
methyl 3-ethyl-3-(4-fluorophenyl)-2-propan-2-yloxirane-2-carboxylate
CID 79298959
methyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370211
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
sodium (4-fluorophenyl)-(1-methoxycarbonylcyclopropanecarbonyl)azanide
CID 145260583
N'-(4-fluorobenzoyl)-4-(methoxymethyl)benzohydrazide
CID 8573769
methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate
CID 54763159
1-tert-butyl-3-[(4-fluorophenyl)methyl]urea
CID 59397344

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-2,3-dimethyloxirane-2-carboxylate (CID 114834899) is methyl 3-[(4-fluorophenyl)methyl]-2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-2,3-dimethyloxirane-2-carboxylate is COC(=O)C1(C)OC1(C)Cc1ccc(F)cc1.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-2,3-dimethyloxirane-2-carboxylate?
The InChIKey is ASYLYCDGXIOVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-12(13(2,17-12)11(15)16-3)8-9-4-6-10(14)7-5-9/h4-7H,8H2,1-3H3.
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-2,3-dimethyloxirane-2-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 238.26 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl]-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 114834899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).