methyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate

C11H18F3NO3 — CID 162406055

IUPACmethyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate
SMILESCOC(=O)CC(CNC(=O)C(F)(F)F)CC(C)C
InChIInChI=1S/C11H18F3NO3/c1-7(2)4-8(5-9(16)18-3)6-15-10(17)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,17)
InChIKeyXNTREAYCRULWPH-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.89
Rot. Bonds6

About methyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate

methyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate (PubChem CID 162406055) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is methyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate.

Molecular Properties

Compound Namemethyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate
PubChem CID162406055
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Namemethyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate
SMILESCOC(=O)CC(CNC(=O)C(F)(F)F)CC(C)C
InChIInChI=1S/C11H18F3NO3/c1-7(2)4-8(5-9(16)18-3)6-15-10(17)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,17)
InChIKeyXNTREAYCRULWPH-UHFFFAOYSA-N
XLogP1.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(acetamidomethyl)-5-methylhexanoic acid
CID 57734488
(3S)-5-methyl-3-(pentanamidomethyl)hexanoic acid
CID 65493468
Methyl 2-(4,4-difluoropiperidin-3-yl)acetate hydrochloride
CID 155894717
Methyl 2,4,4-trimethyl-7-[(2,2,2-trifluoroacetyl)amino]heptanoate
CID 132600122
Ethyl 5-ethyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate
CID 162407666
Ethyl 5-methyl-8-[(2,2,2-trifluoroacetyl)amino]octanoate
CID 162408954
Ethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate
CID 162408955
Methyl trans-4-[(2,2,3,3,4,4,4-heptafluorobutanamido)methyl]cyclohexanecarboxylate
CID 91697682
Methyl trans-4-[(2,2,2-trifluoroacetamido)methyl]cyclohexanecarboxylate
CID 91697683
Methyl 6-(2,2,2-trifluoroacetamido)hexanoate
CID 21932549
Tert-butyl 4-[(2,2-difluoro-4-methylhexanoyl)amino]butanoate
CID 89018944
Butyl 2-methyl-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 117730103

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate?
The IUPAC name of methyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate (CID 162406055) is methyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate.
What is the SMILES notation for methyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate?
The canonical SMILES for methyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate is COC(=O)CC(CNC(=O)C(F)(F)F)CC(C)C.
What is the InChIKey of methyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate?
The InChIKey is XNTREAYCRULWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-7(2)4-8(5-9(16)18-3)6-15-10(17)11(12,13)14/h7-8H,4-6H2,1-3H3,(H,15,17).
What are the key properties of methyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate?
methyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate has a molecular weight of 269.26 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-methyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]hexanoate is sourced from PubChem (CID 162406055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).