hexan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

C13H22F3NO3 — CID 22217380

IUPAChexan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCC(C)OC(=O)[C@](C)(CC)NC(=O)C(F)(F)F
InChIInChI=1S/C13H22F3NO3/c1-5-7-8-9(3)20-11(19)12(4,6-2)17-10(18)13(14,15)16/h9H,5-8H2,1-4H3,(H,17,18)/t9?,12-/m0/s1
InChIKeyXCDGISUQPUBCCJ-ACGXKRRESA-N
MW297.32 g/mol
LogP2.96
Rot. Bonds7

About hexan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate

hexan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 22217380) has the molecular formula C13H22F3NO3 and a molecular weight of 297.32 g/mol. Its IUPAC name is hexan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namehexan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID22217380
Molecular FormulaC13H22F3NO3
Molecular Weight297.32 g/mol
Exact Mass297.16
IUPAC Namehexan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCCCC(C)OC(=O)[C@](C)(CC)NC(=O)C(F)(F)F
InChIInChI=1S/C13H22F3NO3/c1-5-7-8-9(3)20-11(19)12(4,6-2)17-10(18)13(14,15)16/h9H,5-8H2,1-4H3,(H,17,18)/t9?,12-/m0/s1
InChIKeyXCDGISUQPUBCCJ-ACGXKRRESA-N
XLogP2.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze hexan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate with MolForge

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Related Compounds

Methyl 2-acetamido-4,4,4-trifluoro-2-methylbutanoate
CID 15006643
Butyl N-(trifluoroacetyl)-alpha-aminoisobutyrate
CID 527836
N-trifluoroacetyl-isovaline n-propyl ester
CID 13797711
N-pentafluoropropionyl-dl-isovaline (+)-3-methyl-2-butyl ester
CID 129724082
Methyl 2-acetamido-4,4-difluoro-2-methylbutanoate
CID 138973715
Hexan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 537171
Butanoic acid, 2-[(trifluoroacetyl)amino]-, 1-methylpentyl ester
CID 592906
2-Methyl-2-(trifluoroacetylamino)propionic acid 1-methylpropyl ester
CID 592907
Hexan-2-yl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 597707
Pentan-2-yl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 597708
Butan-2-yl 2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 597710
L-Valine, N-(trifluoroacetyl)-, 1-methylpentyl ester
CID 22212742

Frequently Asked Questions

What is the IUPAC name of hexan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of hexan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 22217380) is hexan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for hexan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for hexan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is CCCCC(C)OC(=O)[C@](C)(CC)NC(=O)C(F)(F)F.
What is the InChIKey of hexan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is XCDGISUQPUBCCJ-ACGXKRRESA-N. The full InChI is InChI=1S/C13H22F3NO3/c1-5-7-8-9(3)20-11(19)12(4,6-2)17-10(18)13(14,15)16/h9H,5-8H2,1-4H3,(H,17,18)/t9?,12-/m0/s1.
What are the key properties of hexan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate?
hexan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 297.32 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl (2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 22217380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).