methyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate

C12H12F3NO4 — CID 65173497

IUPACmethyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate
SMILESCOC(=O)C(NC(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3NO4/c1-19-10(17)9(8-5-3-2-4-6-8)16-11(18)20-7-12(13,14)15/h2-6,9H,7H2,1H3,(H,16,18)
InChIKeyHSJIBAVHTIJHNE-UHFFFAOYSA-N
MW291.23 g/mol
LogP2.19
Rot. Bonds4

About methyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate

methyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate (PubChem CID 65173497) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is methyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate.

Molecular Properties

Compound Namemethyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate
PubChem CID65173497
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Namemethyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate
SMILESCOC(=O)C(NC(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3NO4/c1-19-10(17)9(8-5-3-2-4-6-8)16-11(18)20-7-12(13,14)15/h2-6,9H,7H2,1H3,(H,16,18)
InChIKeyHSJIBAVHTIJHNE-UHFFFAOYSA-N
XLogP2.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate
CID 60705858
methyl 2-phenyl-2-(2,2,2-trifluoroethylamino)acetate
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CID 62115268
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
methyl 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-phenylacetate
CID 79793300
2,2,2-trifluoroethyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 81373961
methyl 2-[[2-(methylamino)acetyl]amino]-2-phenylacetate
CID 23654473
2-thiophen-2-yl-2-(2,2,2-trifluoroethoxycarbonylamino)acetic acid
CID 115284238
methyl (2R)-2-[[2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoyl]benzoyl]amino]-2-phenylacetate
CID 26791246
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
methyl 2-(tert-butylcarbamoylamino)-2-phenylacetate
CID 62115093
methyl 2-(benzhydrylamino)-2-phenylacetate
CID 102355499

Frequently Asked Questions

What is the IUPAC name of methyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate?
The IUPAC name of methyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate (CID 65173497) is methyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate.
What is the SMILES notation for methyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate?
The canonical SMILES for methyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate is COC(=O)C(NC(=O)OCC(F)(F)F)c1ccccc1.
What is the InChIKey of methyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate?
The InChIKey is HSJIBAVHTIJHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-19-10(17)9(8-5-3-2-4-6-8)16-11(18)20-7-12(13,14)15/h2-6,9H,7H2,1H3,(H,16,18).
What are the key properties of methyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate?
methyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate has a molecular weight of 291.23 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)acetate is sourced from PubChem (CID 65173497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).