ethyl 3-[[3-(trifluoromethyl)phenyl]carbamoyl]oxirane-2-carboxylate

C13H12F3NO4 — CID 13150802

IUPACethyl 3-[[3-(trifluoromethyl)phenyl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3NO4/c1-2-20-12(19)10-9(21-10)11(18)17-8-5-3-4-7(6-8)13(14,15)16/h3-6,9-10H,2H2,1H3,(H,17,18)
InChIKeyBZCRJSBBTQMQKN-UHFFFAOYSA-N
MW303.24 g/mol
LogP1.97
Rot. Bonds4

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

ethyl 3-[[3-(trifluoromethyl)phenyl]carbamoyl]oxirane-2-carboxylate (PubChem CID 13150802) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is ethyl 3-[[3-(trifluoromethyl)phenyl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-(trifluoromethyl)phenyl]carbamoyl]oxirane-2-carboxylate
PubChem CID13150802
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Nameethyl 3-[[3-(trifluoromethyl)phenyl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3NO4/c1-2-20-12(19)10-9(21-10)11(18)17-8-5-3-4-7(6-8)13(14,15)16/h3-6,9-10H,2H2,1H3,(H,17,18)
InChIKeyBZCRJSBBTQMQKN-UHFFFAOYSA-N
XLogP1.97
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.97
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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Related Compounds

{N-[3-(trifluoromethyl)phenyl]carbamoyl}methyl oxolane-2-carboxylate
CID 654545
Acetic acid 2,3,4-triacetoxy-1-m-tolylcarbamoyl-butyl ester
CID 3709420
Ethyl 4-(5-fluoro-2-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 4453289
2-methyl-N-[3-(trifluoromethyl)phenyl]-2-oxiranecarboxamide
CID 2775658
Acetic acid 2,3,4-triacetoxy-1-p-tolylcarbamoyl-butyl ester
CID 538891
Acetic acid 2,3,4-triacetoxy-1-o-tolylcarbamoyl-butyl ester
CID 538892
(2R,3R)-2,3-dihydroxy-4-oxo-4-(p-tolylamino)butanoic acid
CID 2760073
ethyl (2R,3R)-3-(naphthalen-2-ylcarbamoyl)oxirane-2-carboxylate
CID 45141353
Methyl 2-hydroxy-4-oxo-2-(trifluoromethyl)-4-[3-(trifluoromethyl)anilino]butanoate
CID 3127878
Methyl 4-(2-fluoro-5-methylanilino)-2-hydroxy-4-oxo-2-(trifluoromethyl)butanoate
CID 11838281
Methyl 4-oxo-4-[3-(trifluoromethyl)anilino]butanoate
CID 366521
N-(3-methylphenyl)-1,4-dioxane-2-carboxamide
CID 45815555

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(trifluoromethyl)phenyl]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl 3-[[3-(trifluoromethyl)phenyl]carbamoyl]oxirane-2-carboxylate (CID 13150802) is ethyl 3-[[3-(trifluoromethyl)phenyl]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-[[3-(trifluoromethyl)phenyl]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 3-[[3-(trifluoromethyl)phenyl]carbamoyl]oxirane-2-carboxylate is CCOC(=O)C1OC1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[[3-(trifluoromethyl)phenyl]carbamoyl]oxirane-2-carboxylate?
The InChIKey is BZCRJSBBTQMQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4/c1-2-20-12(19)10-9(21-10)11(18)17-8-5-3-4-7(6-8)13(14,15)16/h3-6,9-10H,2H2,1H3,(H,17,18).
What are the key properties of ethyl 3-[[3-(trifluoromethyl)phenyl]carbamoyl]oxirane-2-carboxylate?
ethyl 3-[[3-(trifluoromethyl)phenyl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 303.24 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(trifluoromethyl)phenyl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 13150802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).