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

C8H12F3NO3 — CID 102062040

IUPACmethyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCOC(=O)CC[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-5(3-4-6(13)15-2)12-7(14)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)/t5-/m0/s1
InChIKeyKAFZKBHBGADMFM-YFKPBYRVSA-N
MW227.18 g/mol
LogP1.01
Rot. Bonds4

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

methyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate (PubChem CID 102062040) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is methyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
PubChem CID102062040
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Namemethyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
SMILESCOC(=O)CC[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-5(3-4-6(13)15-2)12-7(14)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)/t5-/m0/s1
InChIKeyKAFZKBHBGADMFM-YFKPBYRVSA-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

methyl 5,5,5-trifluoro-4-methylpentanoate
CID 154460395
2,2,2-trifluoro-N-(6-methylheptan-2-yl)acetamide
CID 11564832
methyl (4S)-5-(4-methoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 25138757
2,2,2-trifluoro-N-[(2R)-2-[(2,2,2-trifluoroacetyl)amino]propyl]acetamide
CID 7038847
dimethyl 4-methylheptanedioate
CID 521222
methyl (3R)-3-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 131853056
methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734856
dibutan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 545467
methyl (2S,3R)-3-deuterio-2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 134916413
methyl (2S)-5-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 102385977
methyl 5-(2,4-dimethoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 44890622
(3-methoxy-3-oxopropyl)-trimethylphosphanium
CID 87216267

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The IUPAC name of methyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate (CID 102062040) is methyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate.
What is the SMILES notation for methyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The canonical SMILES for methyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate is COC(=O)CC[C@H](C)NC(=O)C(F)(F)F.
What is the InChIKey of methyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
The InChIKey is KAFZKBHBGADMFM-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-5(3-4-6(13)15-2)12-7(14)8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)/t5-/m0/s1.
What are the key properties of methyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate?
methyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate 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 methyl (4S)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate is sourced from PubChem (CID 102062040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).