3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid

C12H12F3NO4 — CID 60706861

IUPAC3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)OCC(F)(F)F
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)7-20-11(19)16-9(10(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,19)(H,17,18)
InChIKeyQWGAWHKCBDAEAF-UHFFFAOYSA-N
MW291.23 g/mol
LogP1.97
Rot. Bonds5

About 3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid

3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid (PubChem CID 60706861) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is 3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
PubChem CID60706861
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccccc1)C(=O)O)OCC(F)(F)F
InChIInChI=1S/C12H12F3NO4/c13-12(14,15)7-20-11(19)16-9(10(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,19)(H,17,18)
InChIKeyQWGAWHKCBDAEAF-UHFFFAOYSA-N
XLogP1.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 102506148
(2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid
CID 119366611
3-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 155695528
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoic acid
CID 167455758
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
2-[(2,2-difluoro-3-methoxypropanoyl)amino]-3-phenylpropanoic acid
CID 167835410
2,2,2-trifluoroethyl (2S)-2-formamido-3-phenylpropanoate
CID 91059743
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
CID 165368998
lithium;hydride;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174145347

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid (CID 60706861) is 3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid is O=C(NC(Cc1ccccc1)C(=O)O)OCC(F)(F)F.
What is the InChIKey of 3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid?
The InChIKey is QWGAWHKCBDAEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4/c13-12(14,15)7-20-11(19)16-9(10(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,16,19)(H,17,18).
What are the key properties of 3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid?
3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid has a molecular weight of 291.23 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 60706861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).