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

C10H16F3NO3 — CID 527837

IUPACbutyl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCOC(=O)C(C)CNC(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-3-4-5-17-8(15)7(2)6-14-9(16)10(11,12)13/h7H,3-6H2,1-2H3,(H,14,16)
InChIKeyJKIYRYDLTOXQAQ-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.64
Rot. Bonds6

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

butyl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 527837) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is butyl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namebutyl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID527837
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Namebutyl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCCCCOC(=O)C(C)CNC(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-3-4-5-17-8(15)7(2)6-14-9(16)10(11,12)13/h7H,3-6H2,1-2H3,(H,14,16)
InChIKeyJKIYRYDLTOXQAQ-UHFFFAOYSA-N
XLogP1.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

beta-Alanine, n-pentafluoropropionyl-, ethyl ester
CID 91730315
beta-Alanine, n-pentafluoropropionyl-, hexyl ester
CID 91735319
beta-Alanine, n-pentafluoropropionyl-, propyl ester
CID 91735322
beta-Alanine, n-pentafluoropropionyl-, isobutyl ester
CID 91735323
beta-Alanine, n-pentafluoropropionyl-, butyl ester
CID 91735324
beta-Alanine, n-pentafluoropropionyl-, isohexyl ester
CID 91735337
beta-Alanine, n-heptafluorobutyryl-, butyl ester
CID 91739977
beta-Alanine, n-heptafluorobutyryl-, pentyl ester
CID 91739978
beta-Alanine, N-isobutyryl-, ethyl ester
CID 22954027
[3-(Butylamino)-2,2-dimethyl-3-oxopropyl] 2,2,2-trifluoroacetate
CID 102222871
2,2,2-trifluoroethyl (3R)-3-acetamidobutanoate
CID 135081051
beta-Alanine, trifluoroacetyl-isopropyl ester
CID 6430283

Frequently Asked Questions

What is the IUPAC name of butyl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of butyl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 527837) is butyl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for butyl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for butyl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate is CCCCOC(=O)C(C)CNC(=O)C(F)(F)F.
What is the InChIKey of butyl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is JKIYRYDLTOXQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-3-4-5-17-8(15)7(2)6-14-9(16)10(11,12)13/h7H,3-6H2,1-2H3,(H,14,16).
What are the key properties of butyl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate?
butyl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 255.24 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methyl-3-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 527837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).