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

C9H13F4NO3 — CID 138971641

IUPACmethyl (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)(C)F)NC(=O)C(F)(F)F
InChIInChI=1S/C9H13F4NO3/c1-8(2,10)4-5(6(15)17-3)14-7(16)9(11,12)13/h5H,4H2,1-3H3,(H,14,16)/t5-/m0/s1
InChIKeyFYALTPURLOYBMC-YFKPBYRVSA-N
MW259.20 g/mol
LogP1.34
Rot. Bonds4

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

methyl (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 138971641) has the molecular formula C9H13F4NO3 and a molecular weight of 259.20 g/mol. Its IUPAC name is methyl (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID138971641
Molecular FormulaC9H13F4NO3
Molecular Weight259.20 g/mol
Exact Mass259.08
IUPAC Namemethyl (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)(C)F)NC(=O)C(F)(F)F
InChIInChI=1S/C9H13F4NO3/c1-8(2,10)4-5(6(15)17-3)14-7(16)9(11,12)13/h5H,4H2,1-3H3,(H,14,16)/t5-/m0/s1
InChIKeyFYALTPURLOYBMC-YFKPBYRVSA-N
XLogP1.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.20
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl N-acetyl-L-leucinate
CID 6950952
N-Acetylnorvaline methyl ester
CID 150916
methyl (2R)-2-acetamidopentanoate
CID 11041195
Methyl N-(trifluoroacetyl)-L-leucinate
CID 14389998
Ethyl 2-acetamido-4-methylpentanoate
CID 322674
n-(Trifluoroacetyl)leucine
CID 287221
Acetamide, N-(5,5-dimethyl-2-oxotetrahydro-3-furyl)-2,2,2-trifluoro-
CID 53712
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetic acid
CID 57367831
N-acetyl-L-leucinate
CID 6928495
(2R)-2-acetamido-4-methylpentanoate
CID 7058610
Ctk4C4913
CID 10656890
(2S,4R)-2-[(tert-Butyloxycarbonyl)amino]-4-(trifluoromethyl)pentanoic acid methyl ester
CID 11130321

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of methyl (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 138971641) is methyl (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for methyl (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is COC(=O)[C@H](CC(C)(C)F)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is FYALTPURLOYBMC-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13F4NO3/c1-8(2,10)4-5(6(15)17-3)14-7(16)9(11,12)13/h5H,4H2,1-3H3,(H,14,16)/t5-/m0/s1.
What are the key properties of methyl (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate?
methyl (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate has a molecular weight of 259.20 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 138971641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).