diethyl 2-[(2S)-2-fluorobut-3-ynyl]-2-phenylpropanedioate

C17H19FO4 — CID 102262889

IUPACdiethyl 2-[(2S)-2-fluorobut-3-ynyl]-2-phenylpropanedioate
SMILESC#C[C@@H](F)CC(C(=O)OCC)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C17H19FO4/c1-4-14(18)12-17(15(19)21-5-2,16(20)22-6-3)13-10-8-7-9-11-13/h1,7-11,14H,5-6,12H2,2-3H3/t14-/m1/s1
InChIKeyDZWNBHWQFUTSJG-CQSZACIVSA-N
MW306.33 g/mol
LogP2.41
Rot. Bonds7

About diethyl 2-[(2S)-2-fluorobut-3-ynyl]-2-phenylpropanedioate

diethyl 2-[(2S)-2-fluorobut-3-ynyl]-2-phenylpropanedioate (PubChem CID 102262889) has the molecular formula C17H19FO4 and a molecular weight of 306.33 g/mol. Its IUPAC name is diethyl 2-[(2S)-2-fluorobut-3-ynyl]-2-phenylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(2S)-2-fluorobut-3-ynyl]-2-phenylpropanedioate
PubChem CID102262889
Molecular FormulaC17H19FO4
Molecular Weight306.33 g/mol
Exact Mass306.13
IUPAC Namediethyl 2-[(2S)-2-fluorobut-3-ynyl]-2-phenylpropanedioate
SMILESC#C[C@@H](F)CC(C(=O)OCC)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C17H19FO4/c1-4-14(18)12-17(15(19)21-5-2,16(20)22-6-3)13-10-8-7-9-11-13/h1,7-11,14H,5-6,12H2,2-3H3/t14-/m1/s1
InChIKeyDZWNBHWQFUTSJG-CQSZACIVSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2S)-2-fluorobut-3-ynyl]-2-phenylpropanedioate?
The IUPAC name of diethyl 2-[(2S)-2-fluorobut-3-ynyl]-2-phenylpropanedioate (CID 102262889) is diethyl 2-[(2S)-2-fluorobut-3-ynyl]-2-phenylpropanedioate.
What is the SMILES notation for diethyl 2-[(2S)-2-fluorobut-3-ynyl]-2-phenylpropanedioate?
The canonical SMILES for diethyl 2-[(2S)-2-fluorobut-3-ynyl]-2-phenylpropanedioate is C#C[C@@H](F)CC(C(=O)OCC)(C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-[(2S)-2-fluorobut-3-ynyl]-2-phenylpropanedioate?
The InChIKey is DZWNBHWQFUTSJG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19FO4/c1-4-14(18)12-17(15(19)21-5-2,16(20)22-6-3)13-10-8-7-9-11-13/h1,7-11,14H,5-6,12H2,2-3H3/t14-/m1/s1.
What are the key properties of diethyl 2-[(2S)-2-fluorobut-3-ynyl]-2-phenylpropanedioate?
diethyl 2-[(2S)-2-fluorobut-3-ynyl]-2-phenylpropanedioate has a molecular weight of 306.33 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2S)-2-fluorobut-3-ynyl]-2-phenylpropanedioate is sourced from PubChem (CID 102262889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).