methyl (2R,3R)-3-(trifluoromethyl)aziridine-2-carboxylate

C5H6F3NO2 — CID 51723450

IUPACmethyl (2R,3R)-3-(trifluoromethyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H]1C(F)(F)F
InChIInChI=1S/C5H6F3NO2/c1-11-4(10)2-3(9-2)5(6,7)8/h2-3,9H,1H3/t2-,3-/m1/s1
InChIKeyYOGGAZCTTRTXSQ-PWNYCUMCSA-N
MW169.10 g/mol
LogP0.06
Rot. Bonds1

About methyl (2R,3R)-3-(trifluoromethyl)aziridine-2-carboxylate

methyl (2R,3R)-3-(trifluoromethyl)aziridine-2-carboxylate (PubChem CID 51723450) has the molecular formula C5H6F3NO2 and a molecular weight of 169.10 g/mol. Its IUPAC name is methyl (2R,3R)-3-(trifluoromethyl)aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-(trifluoromethyl)aziridine-2-carboxylate
PubChem CID51723450
Molecular FormulaC5H6F3NO2
Molecular Weight169.10 g/mol
Exact Mass169.04
IUPAC Namemethyl (2R,3R)-3-(trifluoromethyl)aziridine-2-carboxylate
SMILESCOC(=O)[C@@H]1N[C@H]1C(F)(F)F
InChIInChI=1S/C5H6F3NO2/c1-11-4(10)2-3(9-2)5(6,7)8/h2-3,9H,1H3/t2-,3-/m1/s1
InChIKeyYOGGAZCTTRTXSQ-PWNYCUMCSA-N
XLogP0.06
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.10
LogP ≤ 50.06
H-Bond Donors ≤ 51
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 (2R,3R)-3-(trifluoromethyl)aziridine-2-carboxylate?
The IUPAC name of methyl (2R,3R)-3-(trifluoromethyl)aziridine-2-carboxylate (CID 51723450) is methyl (2R,3R)-3-(trifluoromethyl)aziridine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3-(trifluoromethyl)aziridine-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-3-(trifluoromethyl)aziridine-2-carboxylate is COC(=O)[C@@H]1N[C@H]1C(F)(F)F.
What is the InChIKey of methyl (2R,3R)-3-(trifluoromethyl)aziridine-2-carboxylate?
The InChIKey is YOGGAZCTTRTXSQ-PWNYCUMCSA-N. The full InChI is InChI=1S/C5H6F3NO2/c1-11-4(10)2-3(9-2)5(6,7)8/h2-3,9H,1H3/t2-,3-/m1/s1.
What are the key properties of methyl (2R,3R)-3-(trifluoromethyl)aziridine-2-carboxylate?
methyl (2R,3R)-3-(trifluoromethyl)aziridine-2-carboxylate has a molecular weight of 169.10 g/mol, XLogP of 0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-(trifluoromethyl)aziridine-2-carboxylate is sourced from PubChem (CID 51723450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).