ethyl (1S,3S,4S)-3-fluoro-4-hydroxycyclopentane-1-carboxylate

C8H13FO3 — CID 86626208

IUPACethyl (1S,3S,4S)-3-fluoro-4-hydroxycyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](O)[C@@H](F)C1
InChIInChI=1S/C8H13FO3/c1-2-12-8(11)5-3-6(9)7(10)4-5/h5-7,10H,2-4H2,1H3/t5-,6+,7+/m1/s1
InChIKeyPHPKYVMNQYISJH-VQVTYTSYSA-N
MW176.19 g/mol
LogP0.66
Rot. Bonds2

About ethyl (1S,3S,4S)-3-fluoro-4-hydroxycyclopentane-1-carboxylate

ethyl (1S,3S,4S)-3-fluoro-4-hydroxycyclopentane-1-carboxylate (PubChem CID 86626208) has the molecular formula C8H13FO3 and a molecular weight of 176.19 g/mol. Its IUPAC name is ethyl (1S,3S,4S)-3-fluoro-4-hydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,4S)-3-fluoro-4-hydroxycyclopentane-1-carboxylate
PubChem CID86626208
Molecular FormulaC8H13FO3
Molecular Weight176.19 g/mol
Exact Mass176.08
IUPAC Nameethyl (1S,3S,4S)-3-fluoro-4-hydroxycyclopentane-1-carboxylate
SMILESCCOC(=O)[C@H]1C[C@H](O)[C@@H](F)C1
InChIInChI=1S/C8H13FO3/c1-2-12-8(11)5-3-6(9)7(10)4-5/h5-7,10H,2-4H2,1H3/t5-,6+,7+/m1/s1
InChIKeyPHPKYVMNQYISJH-VQVTYTSYSA-N
XLogP0.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,4S)-3-fluoro-4-hydroxycyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,3S,4S)-3-fluoro-4-hydroxycyclopentane-1-carboxylate (CID 86626208) is ethyl (1S,3S,4S)-3-fluoro-4-hydroxycyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,3S,4S)-3-fluoro-4-hydroxycyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,3S,4S)-3-fluoro-4-hydroxycyclopentane-1-carboxylate is CCOC(=O)[C@H]1C[C@H](O)[C@@H](F)C1.
What is the InChIKey of ethyl (1S,3S,4S)-3-fluoro-4-hydroxycyclopentane-1-carboxylate?
The InChIKey is PHPKYVMNQYISJH-VQVTYTSYSA-N. The full InChI is InChI=1S/C8H13FO3/c1-2-12-8(11)5-3-6(9)7(10)4-5/h5-7,10H,2-4H2,1H3/t5-,6+,7+/m1/s1.
What are the key properties of ethyl (1S,3S,4S)-3-fluoro-4-hydroxycyclopentane-1-carboxylate?
ethyl (1S,3S,4S)-3-fluoro-4-hydroxycyclopentane-1-carboxylate has a molecular weight of 176.19 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S,4S)-3-fluoro-4-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 86626208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).