(2-amino-2-oxoethyl) 2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

C13H12F3NO3 — CID 71900564

IUPAC(2-amino-2-oxoethyl) 2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESNC(=O)COC(=O)C1CC1c1ccccc1C(F)(F)F
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)10-4-2-1-3-7(10)8-5-9(8)12(19)20-6-11(17)18/h1-4,8-9H,5-6H2,(H2,17,18)
InChIKeyROGGJDWNKIHUEO-UHFFFAOYSA-N
MW287.24 g/mol
LogP1.84
Rot. Bonds4

About (2-amino-2-oxoethyl) 2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate

(2-amino-2-oxoethyl) 2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (PubChem CID 71900564) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
PubChem CID71900564
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name(2-amino-2-oxoethyl) 2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate
SMILESNC(=O)COC(=O)C1CC1c1ccccc1C(F)(F)F
InChIInChI=1S/C13H12F3NO3/c14-13(15,16)10-4-2-1-3-7(10)8-5-9(8)12(19)20-6-11(17)18/h1-4,8-9H,5-6H2,(H2,17,18)
InChIKeyROGGJDWNKIHUEO-UHFFFAOYSA-N
XLogP1.84
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The IUPAC name of (2-amino-2-oxoethyl) 2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate (CID 71900564) is (2-amino-2-oxoethyl) 2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for (2-amino-2-oxoethyl) 2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for (2-amino-2-oxoethyl) 2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is NC(=O)COC(=O)C1CC1c1ccccc1C(F)(F)F.
What is the InChIKey of (2-amino-2-oxoethyl) 2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
The InChIKey is ROGGJDWNKIHUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c14-13(15,16)10-4-2-1-3-7(10)8-5-9(8)12(19)20-6-11(17)18/h1-4,8-9H,5-6H2,(H2,17,18).
What are the key properties of (2-amino-2-oxoethyl) 2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate?
(2-amino-2-oxoethyl) 2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate has a molecular weight of 287.24 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 2-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 71900564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).