ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate

C8H11FO3 — CID 101405891

IUPACethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(F)CCCC1=O
InChIInChI=1S/C8H11FO3/c1-2-12-7(11)8(9)5-3-4-6(8)10/h2-5H2,1H3/t8-/m0/s1
InChIKeyPTZFYJUFLYSVIV-QMMMGPOBSA-N
MW174.17 g/mol
LogP1.01
Rot. Bonds2

About ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate

ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate (PubChem CID 101405891) has the molecular formula C8H11FO3 and a molecular weight of 174.17 g/mol. Its IUPAC name is ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate
PubChem CID101405891
Molecular FormulaC8H11FO3
Molecular Weight174.17 g/mol
Exact Mass174.07
IUPAC Nameethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate
SMILESCCOC(=O)[C@]1(F)CCCC1=O
InChIInChI=1S/C8H11FO3/c1-2-12-7(11)8(9)5-3-4-6(8)10/h2-5H2,1H3/t8-/m0/s1
InChIKeyPTZFYJUFLYSVIV-QMMMGPOBSA-N
XLogP1.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.17
LogP ≤ 51.01
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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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate (CID 101405891) is ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate is CCOC(=O)[C@]1(F)CCCC1=O.
What is the InChIKey of ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate?
The InChIKey is PTZFYJUFLYSVIV-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H11FO3/c1-2-12-7(11)8(9)5-3-4-6(8)10/h2-5H2,1H3/t8-/m0/s1.
What are the key properties of ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate?
ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate has a molecular weight of 174.17 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-1-fluoro-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 101405891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).