methyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate

C16H20F3NO4 — CID 112791627

IUPACmethyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate
SMILESCCC(C)C(NC(=O)COc1cccc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C16H20F3NO4/c1-4-10(2)14(15(22)23-3)20-13(21)9-24-12-7-5-6-11(8-12)16(17,18)19/h5-8,10,14H,4,9H2,1-3H3,(H,20,21)
InChIKeyZNDYPLYOUWKRJT-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.79
Rot. Bonds7

About methyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate

methyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate (PubChem CID 112791627) has the molecular formula C16H20F3NO4 and a molecular weight of 347.33 g/mol. Its IUPAC name is methyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate
PubChem CID112791627
Molecular FormulaC16H20F3NO4
Molecular Weight347.33 g/mol
Exact Mass347.13
IUPAC Namemethyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate
SMILESCCC(C)C(NC(=O)COc1cccc(C(F)(F)F)c1)C(=O)OC
InChIInChI=1S/C16H20F3NO4/c1-4-10(2)14(15(22)23-3)20-13(21)9-24-12-7-5-6-11(8-12)16(17,18)19/h5-8,10,14H,4,9H2,1-3H3,(H,20,21)
InChIKeyZNDYPLYOUWKRJT-UHFFFAOYSA-N
XLogP2.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3R)-3-methyl-1-oxo-1-[2-[2-[3-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]pentan-2-yl]urea
CID 2126641
[3-methyl-1-oxo-1-[2-[2-[3-(trifluoromethyl)phenoxy]acetyl]hydrazinyl]pentan-2-yl]urea
CID 5003323
methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylpentanoate
CID 86977054
(2S)-4-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid
CID 119361630
N-[(2R)-4-methyl-4-phenylpentan-2-yl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758350
N-[1-(2-methylphenyl)ethyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 112778632
N-[(1S)-1-(furan-2-yl)ethyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 9481831
N-benzhydryl-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758154
2-[3-(trifluoromethyl)phenoxy]acetamide
CID 18954833
methyl 2-[[2-(4-iodophenoxy)acetyl]amino]-3-methylpentanoate
CID 112791594
2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylpentanamide
CID 78773270
N-(2-amino-2-ethylbutyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 119640750

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate?
The IUPAC name of methyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate (CID 112791627) is methyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate.
What is the SMILES notation for methyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate?
The canonical SMILES for methyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate is CCC(C)C(NC(=O)COc1cccc(C(F)(F)F)c1)C(=O)OC.
What is the InChIKey of methyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate?
The InChIKey is ZNDYPLYOUWKRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO4/c1-4-10(2)14(15(22)23-3)20-13(21)9-24-12-7-5-6-11(8-12)16(17,18)19/h5-8,10,14H,4,9H2,1-3H3,(H,20,21).
What are the key properties of methyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate?
methyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate has a molecular weight of 347.33 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]pentanoate is sourced from PubChem (CID 112791627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).