ethyl (2R,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate

C13H14F3NO2 — CID 101395247

IUPACethyl (2R,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C13H14F3NO2/c1-2-19-12(18)10-11(13(14,15)16)17(10)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3/t10-,11+,17?/m1/s1
InChIKeyLPLAIOZBDRHSOW-XIPGDYJZSA-N
MW273.25 g/mol
LogP2.36
Rot. Bonds4

About ethyl (2R,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate

ethyl (2R,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate (PubChem CID 101395247) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is ethyl (2R,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate
PubChem CID101395247
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Nameethyl (2R,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H](C(F)(F)F)N1Cc1ccccc1
InChIInChI=1S/C13H14F3NO2/c1-2-19-12(18)10-11(13(14,15)16)17(10)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3/t10-,11+,17?/m1/s1
InChIKeyLPLAIOZBDRHSOW-XIPGDYJZSA-N
XLogP2.36
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 52.36
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

Ethyl 1-(4-fluorobenzyl)-2-piperidinecarboxylate
CID 2837997
Ethyl 1-(3-fluorobenzyl)-2-piperidinecarboxylate
CID 2838709
Ethyl 1-[3-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
CID 2838149
Ethyl 1-[4-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
CID 2838549
Benzyl(2-ethoxy-2-oxoethyl)dimethylazanium
CID 3616440
Methyl 1-benzylazetidine-2-carboxylate
CID 4385248
Ethyl 1-benzyl-3-methylaziridine-2-carboxylate
CID 44405739
ethyl (2S,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate
CID 11022057
trans-Benzyl-3-trifluoromethyl-2-(ethoxycarbonyl)aziridine
CID 15487667
Methyl 1-benzylaziridine-2-carboxylate
CID 561085
Ethyl 2-[benzyl(methyl)amino]acetate
CID 11031023
Ethyl 1-benzylaziridine-2-carboxylate
CID 11615394

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate (CID 101395247) is ethyl (2R,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate is CCOC(=O)[C@H]1[C@@H](C(F)(F)F)N1Cc1ccccc1.
What is the InChIKey of ethyl (2R,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate?
The InChIKey is LPLAIOZBDRHSOW-XIPGDYJZSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-2-19-12(18)10-11(13(14,15)16)17(10)8-9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3/t10-,11+,17?/m1/s1.
What are the key properties of ethyl (2R,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate?
ethyl (2R,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate has a molecular weight of 273.25 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-1-benzyl-3-(trifluoromethyl)aziridine-2-carboxylate is sourced from PubChem (CID 101395247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).