ethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate

C15H21FO3 — CID 10563763

IUPACethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate
SMILESCCOC(=O)[C@](O)(CCCCC[18F])c1ccccc1
InChIInChI=1S/C15H21FO3/c1-2-19-14(17)15(18,11-7-4-8-12-16)13-9-5-3-6-10-13/h3,5-6,9-10,18H,2,4,7-8,11-12H2,1H3/t15-/m0/s1/i16-1
InChIKeyTXWXASOOMYIVIF-KJGMYMDNSA-N
MW267.33 g/mol
LogP2.97
Rot. Bonds8

About ethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate

ethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate (PubChem CID 10563763) has the molecular formula C15H21FO3 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate.

Molecular Properties

Compound Nameethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate
PubChem CID10563763
Molecular FormulaC15H21FO3
Molecular Weight267.33 g/mol
Exact Mass267.15
IUPAC Nameethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate
SMILESCCOC(=O)[C@](O)(CCCCC[18F])c1ccccc1
InChIInChI=1S/C15H21FO3/c1-2-19-14(17)15(18,11-7-4-8-12-16)13-9-5-3-6-10-13/h3,5-6,9-10,18H,2,4,7-8,11-12H2,1H3/t15-/m0/s1/i16-1
InChIKeyTXWXASOOMYIVIF-KJGMYMDNSA-N
XLogP2.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-hydroxy-7-methylsulfonyloxy-2-phenylheptanoate
CID 10569466
diethyl 2-(6-bromohexyl)-2-phenylpropanedioate
CID 154096027
diethyl 2-(4-fluorobutyl)-2-methylpropanedioate
CID 58960446
ethyl 2-(aminomethyl)-6,6,6-trifluoro-2-phenylhexanoate
CID 106509552
ethyl 2-(aminomethyl)-2-ethyl-6-phenylhexanoate
CID 106487514
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
ethyl 2-hydroxy-2-methoxy-2-phenylacetate
CID 163409597
ethyl 2,3-diamino-2-phenylpropanoate
CID 174452427
butyl 3-amino-2-hydroxy-2-phenylpropanoate
CID 54483701
diethyl 2-azido-2-phenylpropanedioate
CID 14066098
ethyl 2-(aminomethyl)-5-hydroxy-2-phenylpentanoate
CID 106509563
ethyl 6-iodo-2-methyl-2-phenylhexanoate
CID 142212090

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate?
The IUPAC name of ethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate (CID 10563763) is ethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate.
What is the SMILES notation for ethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate?
The canonical SMILES for ethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate is CCOC(=O)[C@](O)(CCCCC[18F])c1ccccc1.
What is the InChIKey of ethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate?
The InChIKey is TXWXASOOMYIVIF-KJGMYMDNSA-N. The full InChI is InChI=1S/C15H21FO3/c1-2-19-14(17)15(18,11-7-4-8-12-16)13-9-5-3-6-10-13/h3,5-6,9-10,18H,2,4,7-8,11-12H2,1H3/t15-/m0/s1/i16-1.
What are the key properties of ethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate?
ethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate has a molecular weight of 267.33 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-7-(18F)fluoro-2-hydroxy-2-phenylheptanoate is sourced from PubChem (CID 10563763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).