pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate

C10H16F3NO3 — CID 539667

IUPACpentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCC(C)OC(=O)C(C)NC(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-4-5-6(2)17-8(15)7(3)14-9(16)10(11,12)13/h6-7H,4-5H2,1-3H3,(H,14,16)
InChIKeyUPHHFEIRICARGI-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.79
Rot. Bonds5

About pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate

pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 539667) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namepentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID539667
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Namepentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCC(C)OC(=O)C(C)NC(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-4-5-6(2)17-8(15)7(3)14-9(16)10(11,12)13/h6-7H,4-5H2,1-3H3,(H,14,16)
InChIKeyUPHHFEIRICARGI-UHFFFAOYSA-N
XLogP1.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Butan-2-yl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)-D-alaninate
CID 91979311
L-Alanine, N-(trifluoroacetyl)-, butyl ester
CID 13783312
propan-2-yl (2S)-2-acetamidopentanoate
CID 90680449
Isopropyl [(trifluoroacetyl)amino]acetate
CID 529794
N,O-Bis(2,2,2-trifluoroacetyl)-L-threonine methyl ester
CID 129659952
Aspartic acid, trifluoroacetyl-isopropyl ester
CID 6430287
N-Tfa-L-Alanine methyl ester
CID 14389996
EThyl (2S)-2-(trifluoroacetamido)propanoate
CID 14778326
ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 14949280
tert-butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 54355926
Glycine, N-(trifluoroacetyl)-, butyl ester
CID 522617
l-Alanine, N-(heptafluorobutyryl)-, butyl ester
CID 6425702

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 539667) is pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate is CCCC(C)OC(=O)C(C)NC(=O)C(F)(F)F.
What is the InChIKey of pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is UPHHFEIRICARGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-4-5-6(2)17-8(15)7(3)14-9(16)10(11,12)13/h6-7H,4-5H2,1-3H3,(H,14,16).
What are the key properties of pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 255.24 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 539667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).