2,2,2-trifluoroethyl (3R)-3-acetamidobutanoate

C8H12F3NO3 — CID 135081051

IUPAC2,2,2-trifluoroethyl (3R)-3-acetamidobutanoate
SMILESCC(=O)N[C@H](C)CC(=O)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-5(12-6(2)13)3-7(14)15-4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13)/t5-/m1/s1
InChIKeyUNNUTVZHYNJCIM-RXMQYKEDSA-N
MW227.18 g/mol
LogP1.01
Rot. Bonds4

About 2,2,2-trifluoroethyl (3R)-3-acetamidobutanoate

2,2,2-trifluoroethyl (3R)-3-acetamidobutanoate (PubChem CID 135081051) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (3R)-3-acetamidobutanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (3R)-3-acetamidobutanoate
PubChem CID135081051
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name2,2,2-trifluoroethyl (3R)-3-acetamidobutanoate
SMILESCC(=O)N[C@H](C)CC(=O)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-5(12-6(2)13)3-7(14)15-4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13)/t5-/m1/s1
InChIKeyUNNUTVZHYNJCIM-RXMQYKEDSA-N
XLogP1.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Propanoic acid, 3-amino-2-methyl, butyl ester, TFA
CID 527837
beta-Alanine, n-pentafluoropropionyl-, ethyl ester
CID 91730315
beta-Alanine, n-pentafluoropropionyl-, propyl ester
CID 91735322
beta-Alanine, n-pentafluoropropionyl-, isobutyl ester
CID 91735323
beta-Alanine, n-pentafluoropropionyl-, butyl ester
CID 91735324
3-Amino-1-propanol, N,O-di(heptafluorobutyryl)-
CID 91736151
beta-Alanine, n-heptafluorobutyryl-, butyl ester
CID 91739977
beta-Alanine, n-heptafluorobutyryl-, pentyl ester
CID 91739978
Ethyl 4,4-difluoro-3-(methylamino)butanoate
CID 137935445
Butanoic acid, 3-(acetylamino)-, methyl ester
CID 9834032
ethyl (3S)-3-acetamidobutanoate
CID 10678795
methyl (R)-N-acetyl-3-aminobutyrate
CID 11275152

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (3R)-3-acetamidobutanoate?
The IUPAC name of 2,2,2-trifluoroethyl (3R)-3-acetamidobutanoate (CID 135081051) is 2,2,2-trifluoroethyl (3R)-3-acetamidobutanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (3R)-3-acetamidobutanoate?
The canonical SMILES for 2,2,2-trifluoroethyl (3R)-3-acetamidobutanoate is CC(=O)N[C@H](C)CC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (3R)-3-acetamidobutanoate?
The InChIKey is UNNUTVZHYNJCIM-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-5(12-6(2)13)3-7(14)15-4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13)/t5-/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl (3R)-3-acetamidobutanoate?
2,2,2-trifluoroethyl (3R)-3-acetamidobutanoate has a molecular weight of 227.18 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (3R)-3-acetamidobutanoate is sourced from PubChem (CID 135081051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).