tert-butyl (2S)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]acetate

C14H16F3NO3 — CID 81455487

IUPACtert-butyl (2S)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCC(C)(C)OC(=O)[C@@H](NC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H16F3NO3/c1-13(2,3)21-11(19)10(9-7-5-4-6-8-9)18-12(20)14(15,16)17/h4-8,10H,1-3H3,(H,18,20)/t10-/m0/s1
InChIKeyQMGMXHJQMAGEDQ-JTQLQIEISA-N
MW303.28 g/mol
LogP2.75
Rot. Bonds3

About tert-butyl (2S)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]acetate

tert-butyl (2S)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 81455487) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID81455487
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Nametert-butyl (2S)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]acetate
SMILESCC(C)(C)OC(=O)[C@@H](NC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C14H16F3NO3/c1-13(2,3)21-11(19)10(9-7-5-4-6-8-9)18-12(20)14(15,16)17/h4-8,10H,1-3H3,(H,18,20)/t10-/m0/s1
InChIKeyQMGMXHJQMAGEDQ-JTQLQIEISA-N
XLogP2.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of tert-butyl (2S)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]acetate (CID 81455487) is tert-butyl (2S)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for tert-butyl (2S)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for tert-butyl (2S)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]acetate is CC(C)(C)OC(=O)[C@@H](NC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is QMGMXHJQMAGEDQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-13(2,3)21-11(19)10(9-7-5-4-6-8-9)18-12(20)14(15,16)17/h4-8,10H,1-3H3,(H,18,20)/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]acetate?
tert-butyl (2S)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 303.28 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-phenyl-2-[(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 81455487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).