ethyl 3-[(1S,2S)-2-fluorocyclopropyl]-3-oxopropanoate

C8H11FO3 — CID 117058558

IUPACethyl 3-[(1S,2S)-2-fluorocyclopropyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)[C@@H]1C[C@@H]1F
InChIInChI=1S/C8H11FO3/c1-2-12-8(11)4-7(10)5-3-6(5)9/h5-6H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyWKEXZXHWDVGSCK-RITPCOANSA-N
MW174.17 g/mol
LogP0.87
Rot. Bonds4

About ethyl 3-[(1S,2S)-2-fluorocyclopropyl]-3-oxopropanoate

ethyl 3-[(1S,2S)-2-fluorocyclopropyl]-3-oxopropanoate (PubChem CID 117058558) has the molecular formula C8H11FO3 and a molecular weight of 174.17 g/mol. Its IUPAC name is ethyl 3-[(1S,2S)-2-fluorocyclopropyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(1S,2S)-2-fluorocyclopropyl]-3-oxopropanoate
PubChem CID117058558
Molecular FormulaC8H11FO3
Molecular Weight174.17 g/mol
Exact Mass174.07
IUPAC Nameethyl 3-[(1S,2S)-2-fluorocyclopropyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)[C@@H]1C[C@@H]1F
InChIInChI=1S/C8H11FO3/c1-2-12-8(11)4-7(10)5-3-6(5)9/h5-6H,2-4H2,1H3/t5-,6+/m1/s1
InChIKeyWKEXZXHWDVGSCK-RITPCOANSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.17
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(1S,2S)-2-fluorocyclopropyl]acetate
CID 171935476
ethyl 3-(1,3-dioxolan-2-yl)-3-oxopropanoate
CID 21296434
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CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl 3-oxo-3-(2,2,3,3-tetramethylcyclopropyl)propanoate
CID 22059352
ethyl 2-(2-fluoro-5-methylcyclohexyl)acetate
CID 174843996
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CID 159289328
butane;diethyl propanedioate
CID 87110467
ethyl 3,4-difluorocyclopentane-1-carboxylate
CID 155893125
ethyl 4-(2-methylcyclopropyl)-4-oxobutanoate
CID 66322746
3-O-(3-ethoxy-3-oxopropanoyl) 1-O-ethyl propanedioate
CID 15707103
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S,2S)-2-fluorocyclopropyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(1S,2S)-2-fluorocyclopropyl]-3-oxopropanoate (CID 117058558) is ethyl 3-[(1S,2S)-2-fluorocyclopropyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(1S,2S)-2-fluorocyclopropyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(1S,2S)-2-fluorocyclopropyl]-3-oxopropanoate is CCOC(=O)CC(=O)[C@@H]1C[C@@H]1F.
What is the InChIKey of ethyl 3-[(1S,2S)-2-fluorocyclopropyl]-3-oxopropanoate?
The InChIKey is WKEXZXHWDVGSCK-RITPCOANSA-N. The full InChI is InChI=1S/C8H11FO3/c1-2-12-8(11)4-7(10)5-3-6(5)9/h5-6H,2-4H2,1H3/t5-,6+/m1/s1.
What are the key properties of ethyl 3-[(1S,2S)-2-fluorocyclopropyl]-3-oxopropanoate?
ethyl 3-[(1S,2S)-2-fluorocyclopropyl]-3-oxopropanoate has a molecular weight of 174.17 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S,2S)-2-fluorocyclopropyl]-3-oxopropanoate is sourced from PubChem (CID 117058558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).