tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C15H18F3NO3 — CID 11130916

IUPACtert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C15H18F3NO3/c1-14(2,3)22-12(20)11(19-13(21)15(16,17)18)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,19,21)/t11-/m1/s1
InChIKeyXZEZEVLEZSJKLA-LLVKDONJSA-N
MW317.31 g/mol
LogP2.62
Rot. Bonds4

About tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate

tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 11130916) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID11130916
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Nametert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCC(C)(C)OC(=O)[C@@H](Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C15H18F3NO3/c1-14(2,3)22-12(20)11(19-13(21)15(16,17)18)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,19,21)/t11-/m1/s1
InChIKeyXZEZEVLEZSJKLA-LLVKDONJSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
propyl 3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11347207
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 3531744
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
tert-butyl (2R)-5,9-dimethyl-4-methylidene-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]dec-8-enoate
CID 16752840
tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 101227384
tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate
CID 71507126
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112
tert-butyl (2R)-5-(3-ethoxy-3-oxopropyl)sulfanyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]pentanoate
CID 102529853
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 11130916) is tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate is CC(C)(C)OC(=O)[C@@H](Cc1ccccc1)NC(=O)C(F)(F)F.
What is the InChIKey of tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is XZEZEVLEZSJKLA-LLVKDONJSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-14(2,3)22-12(20)11(19-13(21)15(16,17)18)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,19,21)/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 317.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 11130916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).