hexyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate

C14H22F5NO3 — CID 91735318

IUPAChexyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C14H22F5NO3/c1-4-5-6-7-8-23-11(21)10(9(2)3)20-12(22)13(15,16)14(17,18)19/h9-10H,4-8H2,1-3H3,(H,20,22)
InChIKeyQLCUAQBNERQVAA-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.45
Rot. Bonds9

About hexyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate

hexyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91735318) has the molecular formula C14H22F5NO3 and a molecular weight of 347.32 g/mol. Its IUPAC name is hexyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Namehexyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91735318
Molecular FormulaC14H22F5NO3
Molecular Weight347.32 g/mol
Exact Mass347.15
IUPAC Namehexyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C14H22F5NO3/c1-4-5-6-7-8-23-11(21)10(9(2)3)20-12(22)13(15,16)14(17,18)19/h9-10H,4-8H2,1-3H3,(H,20,22)
InChIKeyQLCUAQBNERQVAA-UHFFFAOYSA-N
XLogP3.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hexyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-acetamido-3-methylbutanoate
CID 12258762
L-Lysine, N2,N6-bis(trifluoroacetyl)-, butyl ester
CID 13783339
Methyl N-(trifluoroacetyl)-L-leucinate
CID 14389998
Ethyl 2-acetamido-4-methylpentanoate
CID 322674
Ctk4C4913
CID 10656890
ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 14949280
N-trifluoroacetyl-l-isoleucine lauryl ester
CID 129631703
(S)-Ethyl 2-acetamido-4-methylpentanoate
CID 1549286
N-acetyl-dl-valine ethyl ester
CID 12258761
l-Valine, n-heptafluorobutyryl-, propyl ester
CID 622604
Isoleucine, N-(heptafluorobutyryl) propyl ester
CID 6421031
l-Alanine, N-(heptafluorobutyryl)-, butyl ester
CID 6425702

Frequently Asked Questions

What is the IUPAC name of hexyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of hexyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91735318) is hexyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for hexyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for hexyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of hexyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is QLCUAQBNERQVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F5NO3/c1-4-5-6-7-8-23-11(21)10(9(2)3)20-12(22)13(15,16)14(17,18)19/h9-10H,4-8H2,1-3H3,(H,20,22).
What are the key properties of hexyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
hexyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 347.32 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91735318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).