4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol

C15H17FO3 — CID 70006099

IUPAC4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol
SMILESOCC#CC[C@@H]1CC[C@@H](COc2ccc(F)cc2)O1
InChIInChI=1S/C15H17FO3/c16-12-4-6-13(7-5-12)18-11-15-9-8-14(19-15)3-1-2-10-17/h4-7,14-15,17H,3,8-11H2/t14-,15+/m1/s1
InChIKeyPMBAPDNOHJSKKN-CABCVRRESA-N
MW264.30 g/mol
LogP2.14
Rot. Bonds4

About 4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol

4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol (PubChem CID 70006099) has the molecular formula C15H17FO3 and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol.

Molecular Properties

Compound Name4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol
PubChem CID70006099
Molecular FormulaC15H17FO3
Molecular Weight264.30 g/mol
Exact Mass264.12
IUPAC Name4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol
SMILESOCC#CC[C@@H]1CC[C@@H](COc2ccc(F)cc2)O1
InChIInChI=1S/C15H17FO3/c16-12-4-6-13(7-5-12)18-11-15-9-8-14(19-15)3-1-2-10-17/h4-7,14-15,17H,3,8-11H2/t14-,15+/m1/s1
InChIKeyPMBAPDNOHJSKKN-CABCVRRESA-N
XLogP2.14
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2R,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol
CID 70006094
4-[(2S,6S)-6-[(4-fluorophenoxy)methyl]oxan-2-yl]but-3-yn-1-ol
CID 15471017
2-[(4-fluorophenoxy)methyl]-5-methanidyloxolane;tungsten(2+)
CID 20590710
N-[[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]methyl]-2-methylpropan-2-amine
CID 62454144
3-[4-fluoro-2-[(5-methyloxolan-2-yl)methoxy]phenyl]prop-2-yn-1-ol
CID 103136462
N-[4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl]-N-hydroxyacetamide
CID 59882691
[(3R,6S)-6-[(4-fluorophenoxy)methyl]oxan-3-yl]methanamine
CID 69476160
4-[5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-3-ynyl oxane-2-carboxylate
CID 70125665
2-[(4-fluorophenoxy)methyl]azetidine
CID 115070930
3-[2-fluoro-4-(oxolan-2-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 65202481
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-(4-fluorophenoxy)-1-[2-[(4-methylphenoxy)methyl]morpholin-4-yl]ethanone
CID 129316369

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol?
The IUPAC name of 4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol (CID 70006099) is 4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol.
What is the SMILES notation for 4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol?
The canonical SMILES for 4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol is OCC#CC[C@@H]1CC[C@@H](COc2ccc(F)cc2)O1.
What is the InChIKey of 4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol?
The InChIKey is PMBAPDNOHJSKKN-CABCVRRESA-N. The full InChI is InChI=1S/C15H17FO3/c16-12-4-6-13(7-5-12)18-11-15-9-8-14(19-15)3-1-2-10-17/h4-7,14-15,17H,3,8-11H2/t14-,15+/m1/s1.
What are the key properties of 4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol?
4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol has a molecular weight of 264.30 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5S)-5-[(4-fluorophenoxy)methyl]oxolan-2-yl]but-2-yn-1-ol is sourced from PubChem (CID 70006099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).