ethyl (3S)-3-(4-fluorophenyl)-3-hydroxybutanoate

C12H15FO3 — CID 155932130

IUPACethyl (3S)-3-(4-fluorophenyl)-3-hydroxybutanoate
SMILESCCOC(=O)C[C@](C)(O)c1ccc(F)cc1
InChIInChI=1S/C12H15FO3/c1-3-16-11(14)8-12(2,15)9-4-6-10(13)7-5-9/h4-7,15H,3,8H2,1-2H3/t12-/m0/s1
InChIKeyRHFQXWBBPRUTHQ-LBPRGKRZSA-N
MW226.25 g/mol
LogP1.99
Rot. Bonds4

About ethyl (3S)-3-(4-fluorophenyl)-3-hydroxybutanoate

ethyl (3S)-3-(4-fluorophenyl)-3-hydroxybutanoate (PubChem CID 155932130) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is ethyl (3S)-3-(4-fluorophenyl)-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(4-fluorophenyl)-3-hydroxybutanoate
PubChem CID155932130
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Nameethyl (3S)-3-(4-fluorophenyl)-3-hydroxybutanoate
SMILESCCOC(=O)C[C@](C)(O)c1ccc(F)cc1
InChIInChI=1S/C12H15FO3/c1-3-16-11(14)8-12(2,15)9-4-6-10(13)7-5-9/h4-7,15H,3,8H2,1-2H3/t12-/m0/s1
InChIKeyRHFQXWBBPRUTHQ-LBPRGKRZSA-N
XLogP1.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(4-fluorophenyl)-3-hydroxybutanoate?
The IUPAC name of ethyl (3S)-3-(4-fluorophenyl)-3-hydroxybutanoate (CID 155932130) is ethyl (3S)-3-(4-fluorophenyl)-3-hydroxybutanoate.
What is the SMILES notation for ethyl (3S)-3-(4-fluorophenyl)-3-hydroxybutanoate?
The canonical SMILES for ethyl (3S)-3-(4-fluorophenyl)-3-hydroxybutanoate is CCOC(=O)C[C@](C)(O)c1ccc(F)cc1.
What is the InChIKey of ethyl (3S)-3-(4-fluorophenyl)-3-hydroxybutanoate?
The InChIKey is RHFQXWBBPRUTHQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15FO3/c1-3-16-11(14)8-12(2,15)9-4-6-10(13)7-5-9/h4-7,15H,3,8H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-3-(4-fluorophenyl)-3-hydroxybutanoate?
ethyl (3S)-3-(4-fluorophenyl)-3-hydroxybutanoate has a molecular weight of 226.25 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(4-fluorophenyl)-3-hydroxybutanoate is sourced from PubChem (CID 155932130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).