propan-2-yl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate

C11H16F5NO3 — CID 612622

IUPACpropan-2-yl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCC(C)OC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C11H16F5NO3/c1-5(2)7(8(18)20-6(3)4)17-9(19)10(12,13)11(14,15)16/h5-7H,1-4H3,(H,17,19)
InChIKeyNAKMGZABTWXSBC-UHFFFAOYSA-N
MW305.24 g/mol
LogP2.28
Rot. Bonds5

About propan-2-yl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate

propan-2-yl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (PubChem CID 612622) has the molecular formula C11H16F5NO3 and a molecular weight of 305.24 g/mol. Its IUPAC name is propan-2-yl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.

Molecular Properties

Compound Namepropan-2-yl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
PubChem CID612622
Molecular FormulaC11H16F5NO3
Molecular Weight305.24 g/mol
Exact Mass305.11
IUPAC Namepropan-2-yl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
SMILESCC(C)OC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C
InChIInChI=1S/C11H16F5NO3/c1-5(2)7(8(18)20-6(3)4)17-9(19)10(12,13)11(14,15)16/h5-7H,1-4H3,(H,17,19)
InChIKeyNAKMGZABTWXSBC-UHFFFAOYSA-N
XLogP2.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate
CID 91735373
butan-2-yl 3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 597709
propan-2-yl 2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroacetyl)oxybutanoate
CID 6430285
ethane;propan-2-yl (2S)-3-methyl-2-(methylamino)butanoate
CID 142287179
pentadecyl 2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-3-methylbutanoate
CID 91739983
[4-[3-oxo-2-(2,2,3,3,3-pentafluoropropanoylamino)-3-propan-2-yloxypropyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 635369
tert-butyl (2R)-3-methyl-2-(propan-2-yloxycarbonylamino)butanoate
CID 113331474
dipropan-2-yl 2,3-bis(propan-2-ylamino)butanedioate
CID 101067350
propan-2-yl 3,3,3-trifluoro-2-methylpropanoate
CID 13183702
propan-2-yl 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79798173
undecyl 3-methyl-2-[[3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)pentanoyl]amino]pentanoate
CID 91699008
butan-2-yl (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 101287794

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The IUPAC name of propan-2-yl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate (CID 612622) is propan-2-yl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate.
What is the SMILES notation for propan-2-yl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The canonical SMILES for propan-2-yl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is CC(C)OC(=O)C(NC(=O)C(F)(F)C(F)(F)F)C(C)C.
What is the InChIKey of propan-2-yl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
The InChIKey is NAKMGZABTWXSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F5NO3/c1-5(2)7(8(18)20-6(3)4)17-9(19)10(12,13)11(14,15)16/h5-7H,1-4H3,(H,17,19).
What are the key properties of propan-2-yl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate?
propan-2-yl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate has a molecular weight of 305.24 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methyl-2-(2,2,3,3,3-pentafluoropropanoylamino)butanoate is sourced from PubChem (CID 612622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).