butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate

C10H16F3NO3 — CID 592913

IUPACbutyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCOC(=O)C(C)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-4-5-6-17-8(15)7(2)14(3)9(16)10(11,12)13/h7H,4-6H2,1-3H3
InChIKeyYBQIIEFQUQUQLJ-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.74
Rot. Bonds5

About butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate

butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 592913) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namebutyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID592913
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Namebutyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCOC(=O)C(C)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-4-5-6-17-8(15)7(2)14(3)9(16)10(11,12)13/h7H,4-6H2,1-3H3
InChIKeyYBQIIEFQUQUQLJ-UHFFFAOYSA-N
XLogP1.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

L-Alanine, N-(trifluoroacetyl)-, butyl ester
CID 13783312
Sarcosine, N-pentafluoropropionyl-, isopropyl ester
CID 605274
2-(Isopropyl(trifluoroacetyl)amino)ethyl trifluoroacetate
CID 91712837
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
Alanine, N-(trifluoroacetyl)-, butyl ester, L-
CID 520169
Butyl N-(trifluoroacetyl)-alpha-aminobutyrate
CID 535338

Frequently Asked Questions

What is the IUPAC name of butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate (CID 592913) is butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate is CCCCOC(=O)C(C)N(C)C(=O)C(F)(F)F.
What is the InChIKey of butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is YBQIIEFQUQUQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-4-5-6-17-8(15)7(2)14(3)9(16)10(11,12)13/h7H,4-6H2,1-3H3.
What are the key properties of butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 255.24 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 592913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).