tert-butyl 2-(butanoylamino)-5-fluoro-4-oxopentanoate

C13H22FNO4 — CID 154512213

IUPACtert-butyl 2-(butanoylamino)-5-fluoro-4-oxopentanoate
SMILESCCCC(=O)NC(CC(=O)CF)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22FNO4/c1-5-6-11(17)15-10(7-9(16)8-14)12(18)19-13(2,3)4/h10H,5-8H2,1-4H3,(H,15,17)
InChIKeyURGTXHUWSRJSKA-UHFFFAOYSA-N
MW275.32 g/mol
LogP1.54
Rot. Bonds7

About tert-butyl 2-(butanoylamino)-5-fluoro-4-oxopentanoate

tert-butyl 2-(butanoylamino)-5-fluoro-4-oxopentanoate (PubChem CID 154512213) has the molecular formula C13H22FNO4 and a molecular weight of 275.32 g/mol. Its IUPAC name is tert-butyl 2-(butanoylamino)-5-fluoro-4-oxopentanoate.

Molecular Properties

Compound Nametert-butyl 2-(butanoylamino)-5-fluoro-4-oxopentanoate
PubChem CID154512213
Molecular FormulaC13H22FNO4
Molecular Weight275.32 g/mol
Exact Mass275.15
IUPAC Nametert-butyl 2-(butanoylamino)-5-fluoro-4-oxopentanoate
SMILESCCCC(=O)NC(CC(=O)CF)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22FNO4/c1-5-6-11(17)15-10(7-9(16)8-14)12(18)19-13(2,3)4/h10H,5-8H2,1-4H3,(H,15,17)
InChIKeyURGTXHUWSRJSKA-UHFFFAOYSA-N
XLogP1.54
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(butanoylamino)-5-fluoro-4-oxopentanoic acid
CID 141198037
tert-butyl (2R)-2-(butanoylamino)-3-methylbutanoate
CID 81003946
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]-4-oxobutanoic acid
CID 121333070
tert-butyl (3R)-3-(butanoylamino)butanoate
CID 149206745
tert-butyl (2S)-2-(hexadecanoylamino)-4-methylpentanoate
CID 129080018
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 101008019
tert-butyl 3-formamido-2-(octadecanoylamino)propanoate
CID 178135295
tert-butyl (2S)-2-(3-hydroxypropanoylamino)-4-methylpentanoate
CID 10753776
1-O-tert-butyl 5-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-(hexadecanoylamino)pentanedioate
CID 177324908
tert-butyl (2S)-6-amino-2-(4-aminobutanoylamino)hexanoate
CID 164575019
2-[[(4S)-4-(hexadecanoylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]hexanoic acid
CID 141377961
tert-butyl (2S)-2-amino-5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoate
CID 164518140

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(butanoylamino)-5-fluoro-4-oxopentanoate?
The IUPAC name of tert-butyl 2-(butanoylamino)-5-fluoro-4-oxopentanoate (CID 154512213) is tert-butyl 2-(butanoylamino)-5-fluoro-4-oxopentanoate.
What is the SMILES notation for tert-butyl 2-(butanoylamino)-5-fluoro-4-oxopentanoate?
The canonical SMILES for tert-butyl 2-(butanoylamino)-5-fluoro-4-oxopentanoate is CCCC(=O)NC(CC(=O)CF)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(butanoylamino)-5-fluoro-4-oxopentanoate?
The InChIKey is URGTXHUWSRJSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FNO4/c1-5-6-11(17)15-10(7-9(16)8-14)12(18)19-13(2,3)4/h10H,5-8H2,1-4H3,(H,15,17).
What are the key properties of tert-butyl 2-(butanoylamino)-5-fluoro-4-oxopentanoate?
tert-butyl 2-(butanoylamino)-5-fluoro-4-oxopentanoate has a molecular weight of 275.32 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(butanoylamino)-5-fluoro-4-oxopentanoate is sourced from PubChem (CID 154512213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).