2,2,2-trifluoroethyl (2S)-2-formamido-3-phenylpropanoate

C12H12F3NO3 — CID 91059743

IUPAC2,2,2-trifluoroethyl (2S)-2-formamido-3-phenylpropanoate
SMILESO=CN[C@@H](Cc1ccccc1)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)7-19-11(18)10(16-8-17)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,16,17)/t10-/m0/s1
InChIKeyIGMCANIDYGOANC-JTQLQIEISA-N
MW275.23 g/mol
LogP1.45
Rot. Bonds6

About 2,2,2-trifluoroethyl (2S)-2-formamido-3-phenylpropanoate

2,2,2-trifluoroethyl (2S)-2-formamido-3-phenylpropanoate (PubChem CID 91059743) has the molecular formula C12H12F3NO3 and a molecular weight of 275.23 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S)-2-formamido-3-phenylpropanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S)-2-formamido-3-phenylpropanoate
PubChem CID91059743
Molecular FormulaC12H12F3NO3
Molecular Weight275.23 g/mol
Exact Mass275.08
IUPAC Name2,2,2-trifluoroethyl (2S)-2-formamido-3-phenylpropanoate
SMILESO=CN[C@@H](Cc1ccccc1)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)7-19-11(18)10(16-8-17)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,16,17)/t10-/m0/s1
InChIKeyIGMCANIDYGOANC-JTQLQIEISA-N
XLogP1.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
methyl 2-formamido-3-phenylpropanoate
CID 595529
3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 60706861
2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 102506148
2-formamido-N-methyl-3-phenylpropanamide
CID 14245854
2-formamido-3-phenylpropanoic acid;pyrazine
CID 174670017
(2R)-2-formamido-N,3-diphenylpropanamide
CID 167282540
N-[(2S)-3-oxo-1-phenylheptan-2-yl]formamide
CID 89181328
(2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid
CID 119366611
(2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 120511530
propyl (2S)-2-formamido-3-(4-hydroxyphenyl)propanoate
CID 14214037
methyl (2S)-2-[[(2S)-2-[[2-formamido-4-(trifluoromethylsulfanyl)butanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 15172468

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S)-2-formamido-3-phenylpropanoate?
The IUPAC name of 2,2,2-trifluoroethyl (2S)-2-formamido-3-phenylpropanoate (CID 91059743) is 2,2,2-trifluoroethyl (2S)-2-formamido-3-phenylpropanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S)-2-formamido-3-phenylpropanoate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S)-2-formamido-3-phenylpropanoate is O=CN[C@@H](Cc1ccccc1)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (2S)-2-formamido-3-phenylpropanoate?
The InChIKey is IGMCANIDYGOANC-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12F3NO3/c13-12(14,15)7-19-11(18)10(16-8-17)6-9-4-2-1-3-5-9/h1-5,8,10H,6-7H2,(H,16,17)/t10-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S)-2-formamido-3-phenylpropanoate?
2,2,2-trifluoroethyl (2S)-2-formamido-3-phenylpropanoate has a molecular weight of 275.23 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2S)-2-formamido-3-phenylpropanoate is sourced from PubChem (CID 91059743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).