methyl (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate

C8H11F4NO3 — CID 13477561

IUPACmethyl (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCOC(=O)CC[C@@H](CF)NC(=O)C(F)(F)F
InChIInChI=1S/C8H11F4NO3/c1-16-6(14)3-2-5(4-9)13-7(15)8(10,11)12/h5H,2-4H2,1H3,(H,13,15)/t5-/m0/s1
InChIKeyUKGMSGNZDFFENB-YFKPBYRVSA-N
MW245.17 g/mol
LogP0.96
Rot. Bonds5

About methyl (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate

methyl (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 13477561) has the molecular formula C8H11F4NO3 and a molecular weight of 245.17 g/mol. Its IUPAC name is methyl (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID13477561
Molecular FormulaC8H11F4NO3
Molecular Weight245.17 g/mol
Exact Mass245.07
IUPAC Namemethyl (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCOC(=O)CC[C@@H](CF)NC(=O)C(F)(F)F
InChIInChI=1S/C8H11F4NO3/c1-16-6(14)3-2-5(4-9)13-7(15)8(10,11)12/h5H,2-4H2,1H3,(H,13,15)/t5-/m0/s1
InChIKeyUKGMSGNZDFFENB-YFKPBYRVSA-N
XLogP0.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.17
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Pentanoic acid, 4-[(trifluoroacetyl)amino]-, 1-methylpropyl ester
CID 607192
Propyl N-(heptafluorobutyryl)-gamma-aminobutyrate
CID 624678
4-(Trifluoroacetamido)pentanoic acid
CID 10889230
4-Difluoromethyl-4-(1-oxoethylamino)butyric acid
CID 13050370
5,5-Difluoro-4-[(methoxycarbonyl)amino]pentanoic acid
CID 13273324
(S)-4-(acetylamino)-5-fluoropentanoic acid, methyl ester
CID 13477555
5-Fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 20274863
(4S)-5-fluoro-4-(trifluoroacetamido)pentanoic acid
CID 54124929
Methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734856
CID 162415733
CID 162415733
2-trimethylsilylethyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 11066967
methyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 14949282

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of methyl (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 13477561) is methyl (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for methyl (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for methyl (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate is COC(=O)CC[C@@H](CF)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is UKGMSGNZDFFENB-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11F4NO3/c1-16-6(14)3-2-5(4-9)13-7(15)8(10,11)12/h5H,2-4H2,1H3,(H,13,15)/t5-/m0/s1.
What are the key properties of methyl (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
methyl (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 245.17 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-5-fluoro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 13477561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).