methyl 3-methyl-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]oxirane-2-carboxylate

C15H17F3O3 — CID 79304024

IUPACmethyl 3-methyl-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]oxirane-2-carboxylate
SMILESCOC(=O)C1(C(C)C)OC1(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3O3/c1-9(2)14(12(19)20-4)13(3,21-14)10-6-5-7-11(8-10)15(16,17)18/h5-9H,1-4H3
InChIKeyPGTKQACCQRYCAY-UHFFFAOYSA-N
MW302.29 g/mol
LogP3.52
Rot. Bonds3

About methyl 3-methyl-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]oxirane-2-carboxylate

methyl 3-methyl-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]oxirane-2-carboxylate (PubChem CID 79304024) has the molecular formula C15H17F3O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is methyl 3-methyl-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]oxirane-2-carboxylate
PubChem CID79304024
Molecular FormulaC15H17F3O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Namemethyl 3-methyl-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]oxirane-2-carboxylate
SMILESCOC(=O)C1(C(C)C)OC1(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3O3/c1-9(2)14(12(19)20-4)13(3,21-14)10-6-5-7-11(8-10)15(16,17)18/h5-9H,1-4H3
InChIKeyPGTKQACCQRYCAY-UHFFFAOYSA-N
XLogP3.52
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 53.52
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 3-methyl-3-(4-phenylmethoxyphenyl)-2-propan-2-yloxirane-2-carboxylate
CID 113247475
methyl 3-phenyl-2,3-di(propan-2-yl)oxirane-2-carboxylate
CID 79299180
4-methoxycarbonyl-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 152780099
cis-methyl (1S,2S)-1-phenyl-2-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
CID 71512338
methyl 3-(3-chlorophenyl)-2,3-dimethyloxirane-2-carboxylate
CID 66437174
2,4,5-trimethoxy-N-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]benzamide
CID 166186485
4-amino-3-methoxy-N-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]butanamide
CID 120593516
methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate
CID 115050962
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 79617609
methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate
CID 75488127
N-(2-methoxyethyl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 51091401
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]oxirane-2-carboxylate?
The IUPAC name of methyl 3-methyl-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]oxirane-2-carboxylate (CID 79304024) is methyl 3-methyl-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]oxirane-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]oxirane-2-carboxylate?
The canonical SMILES for methyl 3-methyl-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]oxirane-2-carboxylate is COC(=O)C1(C(C)C)OC1(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 3-methyl-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]oxirane-2-carboxylate?
The InChIKey is PGTKQACCQRYCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3/c1-9(2)14(12(19)20-4)13(3,21-14)10-6-5-7-11(8-10)15(16,17)18/h5-9H,1-4H3.
What are the key properties of methyl 3-methyl-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]oxirane-2-carboxylate?
methyl 3-methyl-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]oxirane-2-carboxylate has a molecular weight of 302.29 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]oxirane-2-carboxylate is sourced from PubChem (CID 79304024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).