butyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate

C10H16F3NO3 — CID 587829

IUPACbutyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCOC(=O)CCN(C)C(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-3-4-7-17-8(15)5-6-14(2)9(16)10(11,12)13/h3-7H2,1-2H3
InChIKeyPIZOXAHNUUVYIF-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.74
Rot. Bonds6

About butyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate

butyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 587829) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is butyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namebutyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID587829
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Namebutyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCOC(=O)CCN(C)C(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-3-4-7-17-8(15)5-6-14(2)9(16)10(11,12)13/h3-7H2,1-2H3
InChIKeyPIZOXAHNUUVYIF-UHFFFAOYSA-N
XLogP1.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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

Ethyl butylacetylaminopropionate
CID 104150
N-methyl-N-(beta-carbethoxyethyl)acetamide
CID 44241878
Butyl N-(trifluoroacetyl)-beta-alaninate
CID 520708
AC1Lbrqn
CID 587864
4-N-Methylaminobutyric acid, N-trifluoroacetyl-, n-butyl ester
CID 13633848
Methyl 3-[tert-butyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 13948151
beta-Alanine, N-methyl-N-(trifluoroacetyl)-, 1-methylpropyl ester, (S)-
CID 22216834
Methyl 3-(2,2,2-Trifluoro-N-methylacetamido)propanoate
CID 61587355
N-Methyl-beta-aminobutyric acid, N-trifluoroacetyl-, n-butyl ester
CID 85914357
N-Methyl-beta-aminoisobutyric acid, N-trifluoroacetyl-, n-butyl ester
CID 85914365
2,2,3,3,4,4,4-Heptafluorobutyl 3-(dibutylamino)propanoate
CID 59012981
2,2,2-Trifluoroethyl 3-(dibutylamino)propanoate
CID 59203953

Frequently Asked Questions

What is the IUPAC name of butyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of butyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate (CID 587829) is butyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for butyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for butyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate is CCCCOC(=O)CCN(C)C(=O)C(F)(F)F.
What is the InChIKey of butyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is PIZOXAHNUUVYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-3-4-7-17-8(15)5-6-14(2)9(16)10(11,12)13/h3-7H2,1-2H3.
What are the key properties of butyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate?
butyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 255.24 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[methyl-(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 587829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).