ethyl (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoate

C13H22FNO3 — CID 11414265

IUPACethyl (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoate
SMILESC=CCCC(=O)N[C@@H](CC(C)(C)F)C(=O)OCC
InChIInChI=1S/C13H22FNO3/c1-5-7-8-11(16)15-10(9-13(3,4)14)12(17)18-6-2/h5,10H,1,6-9H2,2-4H3,(H,15,16)/t10-/m0/s1
InChIKeyHWSFRFALWWYHTN-JTQLQIEISA-N
MW259.32 g/mol
LogP2.14
Rot. Bonds8

About ethyl (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoate

ethyl (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoate (PubChem CID 11414265) has the molecular formula C13H22FNO3 and a molecular weight of 259.32 g/mol. Its IUPAC name is ethyl (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoate.

Molecular Properties

Compound Nameethyl (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoate
PubChem CID11414265
Molecular FormulaC13H22FNO3
Molecular Weight259.32 g/mol
Exact Mass259.16
IUPAC Nameethyl (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoate
SMILESC=CCCC(=O)N[C@@H](CC(C)(C)F)C(=O)OCC
InChIInChI=1S/C13H22FNO3/c1-5-7-8-11(16)15-10(9-13(3,4)14)12(17)18-6-2/h5,10H,1,6-9H2,2-4H3,(H,15,16)/t10-/m0/s1
InChIKeyHWSFRFALWWYHTN-JTQLQIEISA-N
XLogP2.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoate?
The IUPAC name of ethyl (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoate (CID 11414265) is ethyl (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoate.
What is the SMILES notation for ethyl (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoate?
The canonical SMILES for ethyl (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoate is C=CCCC(=O)N[C@@H](CC(C)(C)F)C(=O)OCC.
What is the InChIKey of ethyl (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoate?
The InChIKey is HWSFRFALWWYHTN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22FNO3/c1-5-7-8-11(16)15-10(9-13(3,4)14)12(17)18-6-2/h5,10H,1,6-9H2,2-4H3,(H,15,16)/t10-/m0/s1.
What are the key properties of ethyl (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoate?
ethyl (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoate has a molecular weight of 259.32 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-fluoro-4-methyl-2-(pent-4-enoylamino)pentanoate is sourced from PubChem (CID 11414265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).