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

C15H24F5NO3 — CID 91735363

IUPACheptyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C15H24F5NO3/c1-4-5-6-7-8-9-24-12(22)11(10(2)3)21-13(23)14(16,17)15(18,19)20/h10-11H,4-9H2,1-3H3,(H,21,23)
InChIKeyKABOTEFABDUYAU-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.84
Rot. Bonds10

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

heptyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 91735363) has the molecular formula C15H24F5NO3 and a molecular weight of 361.35 g/mol. Its IUPAC name is heptyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Nameheptyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID91735363
Molecular FormulaC15H24F5NO3
Molecular Weight361.35 g/mol
Exact Mass361.17
IUPAC Nameheptyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C15H24F5NO3/c1-4-5-6-7-8-9-24-12(22)11(10(2)3)21-13(23)14(16,17)15(18,19)20/h10-11H,4-9H2,1-3H3,(H,21,23)
InChIKeyKABOTEFABDUYAU-UHFFFAOYSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.84
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'}

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Frequently Asked Questions

What is the IUPAC name of heptyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of heptyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 91735363) is heptyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for heptyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for heptyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CCCCCCCOC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of heptyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is KABOTEFABDUYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F5NO3/c1-4-5-6-7-8-9-24-12(22)11(10(2)3)21-13(23)14(16,17)15(18,19)20/h10-11H,4-9H2,1-3H3,(H,21,23).
What are the key properties of heptyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
heptyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 361.35 g/mol, XLogP of 3.84, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 91735363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).