butan-2-yl (2R)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate

C11H14F7NO3 — CID 91979311

IUPACbutan-2-yl (2R)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCC(C)OC(=O)[C@@H](C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F7NO3/c1-4-5(2)22-7(20)6(3)19-8(21)9(12,13)10(14,15)11(16,17)18/h5-6H,4H2,1-3H3,(H,19,21)/t5?,6-/m1/s1
InChIKeyBJEXEPYIVRVXQT-PRJDIBJQSA-N
MW341.22 g/mol
LogP2.67
Rot. Bonds6

About butan-2-yl (2R)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate

butan-2-yl (2R)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (PubChem CID 91979311) has the molecular formula C11H14F7NO3 and a molecular weight of 341.22 g/mol. Its IUPAC name is butan-2-yl (2R)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.

Molecular Properties

Compound Namebutan-2-yl (2R)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
PubChem CID91979311
Molecular FormulaC11H14F7NO3
Molecular Weight341.22 g/mol
Exact Mass341.09
IUPAC Namebutan-2-yl (2R)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
SMILESCCC(C)OC(=O)[C@@H](C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H14F7NO3/c1-4-5(2)22-7(20)6(3)19-8(21)9(12,13)10(14,15)11(16,17)18/h5-6H,4H2,1-3H3,(H,19,21)/t5?,6-/m1/s1
InChIKeyBJEXEPYIVRVXQT-PRJDIBJQSA-N
XLogP2.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl (2R)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The IUPAC name of butan-2-yl (2R)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate (CID 91979311) is butan-2-yl (2R)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate.
What is the SMILES notation for butan-2-yl (2R)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The canonical SMILES for butan-2-yl (2R)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is CCC(C)OC(=O)[C@@H](C)NC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of butan-2-yl (2R)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
The InChIKey is BJEXEPYIVRVXQT-PRJDIBJQSA-N. The full InChI is InChI=1S/C11H14F7NO3/c1-4-5(2)22-7(20)6(3)19-8(21)9(12,13)10(14,15)11(16,17)18/h5-6H,4H2,1-3H3,(H,19,21)/t5?,6-/m1/s1.
What are the key properties of butan-2-yl (2R)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate?
butan-2-yl (2R)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate has a molecular weight of 341.22 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (2R)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate is sourced from PubChem (CID 91979311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).