tert-butyl 2-[(2S)-1-fluorobut-3-en-2-yl]oxyacetate

C10H17FO3 — CID 86724400

IUPACtert-butyl 2-[(2S)-1-fluorobut-3-en-2-yl]oxyacetate
SMILESC=C[C@@H](CF)OCC(=O)OC(C)(C)C
InChIInChI=1S/C10H17FO3/c1-5-8(6-11)13-7-9(12)14-10(2,3)4/h5,8H,1,6-7H2,2-4H3/t8-/m0/s1
InChIKeyODQJVUSZMIOLJV-QMMMGPOBSA-N
MW204.24 g/mol
LogP1.87
Rot. Bonds5

About tert-butyl 2-[(2S)-1-fluorobut-3-en-2-yl]oxyacetate

tert-butyl 2-[(2S)-1-fluorobut-3-en-2-yl]oxyacetate (PubChem CID 86724400) has the molecular formula C10H17FO3 and a molecular weight of 204.24 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-1-fluorobut-3-en-2-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-1-fluorobut-3-en-2-yl]oxyacetate
PubChem CID86724400
Molecular FormulaC10H17FO3
Molecular Weight204.24 g/mol
Exact Mass204.12
IUPAC Nametert-butyl 2-[(2S)-1-fluorobut-3-en-2-yl]oxyacetate
SMILESC=C[C@@H](CF)OCC(=O)OC(C)(C)C
InChIInChI=1S/C10H17FO3/c1-5-8(6-11)13-7-9(12)14-10(2,3)4/h5,8H,1,6-7H2,2-4H3/t8-/m0/s1
InChIKeyODQJVUSZMIOLJV-QMMMGPOBSA-N
XLogP1.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 51.87
H-Bond Donors ≤ 50
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 tert-butyl 2-[(2S)-1-fluorobut-3-en-2-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[(2S)-1-fluorobut-3-en-2-yl]oxyacetate (CID 86724400) is tert-butyl 2-[(2S)-1-fluorobut-3-en-2-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[(2S)-1-fluorobut-3-en-2-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[(2S)-1-fluorobut-3-en-2-yl]oxyacetate is C=C[C@@H](CF)OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2S)-1-fluorobut-3-en-2-yl]oxyacetate?
The InChIKey is ODQJVUSZMIOLJV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17FO3/c1-5-8(6-11)13-7-9(12)14-10(2,3)4/h5,8H,1,6-7H2,2-4H3/t8-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-1-fluorobut-3-en-2-yl]oxyacetate?
tert-butyl 2-[(2S)-1-fluorobut-3-en-2-yl]oxyacetate has a molecular weight of 204.24 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-1-fluorobut-3-en-2-yl]oxyacetate is sourced from PubChem (CID 86724400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).