butyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate

C13H19F5N2O4 — CID 91730555

IUPACbutyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate
SMILESCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H19F5N2O4/c1-4-5-6-24-10(22)8-19(2)9(21)7-20(3)11(23)12(14,15)13(16,17)18/h4-8H2,1-3H3
InChIKeyUQMKCCJTFYLZTG-UHFFFAOYSA-N
MW362.30 g/mol
LogP1.44
Rot. Bonds8

About butyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate

butyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate (PubChem CID 91730555) has the molecular formula C13H19F5N2O4 and a molecular weight of 362.30 g/mol. Its IUPAC name is butyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Namebutyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate
PubChem CID91730555
Molecular FormulaC13H19F5N2O4
Molecular Weight362.30 g/mol
Exact Mass362.13
IUPAC Namebutyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate
SMILESCCCCOC(=O)CN(C)C(=O)CN(C)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H19F5N2O4/c1-4-5-6-24-10(22)8-19(2)9(21)7-20(3)11(23)12(14,15)13(16,17)18/h4-8H2,1-3H3
InChIKeyUQMKCCJTFYLZTG-UHFFFAOYSA-N
XLogP1.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

Sarcosine, N-pentafluoropropionyl-, isopropyl ester
CID 605274
Sarcosine, n-pentafluoropropionyl-, hexyl ester
CID 91730511
Sarcosine, n-pentafluoropropionyl-, isobutyl ester
CID 91730512
Sarcosine, n-pentafluoropropionyl-, propyl ester
CID 91730517
Sarcosine, n-heptafluorobutyryl-, propyl ester
CID 91737613
Sarcosine, n-heptafluorobutyryl-, ethyl ester
CID 91737617
Sarcosine, n-heptafluorobutyryl-, pentyl ester
CID 91737639
Sarcosine, n-heptafluorobutyryl-, butyl ester
CID 91737646
Glycine, N-methyl-N-(trifluoroacetyl)-, butyl ester
CID 587635
Butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 592913
Butyl N-(trifluoroacetyl)-N-ethylglycinate
CID 592990
L-Alanine, N-methyl-N-(trifluoroacetyl)-, butyl ester
CID 22217129

Frequently Asked Questions

What is the IUPAC name of butyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate?
The IUPAC name of butyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate (CID 91730555) is butyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate.
What is the SMILES notation for butyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate?
The canonical SMILES for butyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate is CCCCOC(=O)CN(C)C(=O)CN(C)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of butyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate?
The InChIKey is UQMKCCJTFYLZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F5N2O4/c1-4-5-6-24-10(22)8-19(2)9(21)7-20(3)11(23)12(14,15)13(16,17)18/h4-8H2,1-3H3.
What are the key properties of butyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate?
butyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate has a molecular weight of 362.30 g/mol, XLogP of 1.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[methyl-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 91730555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).