(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoic acid

C18H26FNO3Si — CID 87206707

IUPAC(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoic acid
SMILESC#CCC[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)c1cncc(F)c1
InChIInChI=1S/C18H26FNO3Si/c1-7-8-9-15(17(21)22)16(13-10-14(19)12-20-11-13)23-24(5,6)18(2,3)4/h1,10-12,15-16H,8-9H2,2-6H3,(H,21,22)/t15-,16?/m1/s1
InChIKeyBRMZRMNNBQJPTC-AAFJCEBUSA-N
MW351.49 g/mol
LogP4.40
Rot. Bonds7

About (2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoic acid

(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoic acid (PubChem CID 87206707) has the molecular formula C18H26FNO3Si and a molecular weight of 351.49 g/mol. Its IUPAC name is (2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoic acid.

Molecular Properties

Compound Name(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoic acid
PubChem CID87206707
Molecular FormulaC18H26FNO3Si
Molecular Weight351.49 g/mol
Exact Mass351.17
IUPAC Name(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoic acid
SMILESC#CCC[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)c1cncc(F)c1
InChIInChI=1S/C18H26FNO3Si/c1-7-8-9-15(17(21)22)16(13-10-14(19)12-20-11-13)23-24(5,6)18(2,3)4/h1,10-12,15-16H,8-9H2,2-6H3,(H,21,22)/t15-,16?/m1/s1
InChIKeyBRMZRMNNBQJPTC-AAFJCEBUSA-N
XLogP4.40
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoic acid?
The IUPAC name of (2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoic acid (CID 87206707) is (2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoic acid.
What is the SMILES notation for (2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoic acid?
The canonical SMILES for (2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoic acid is C#CCC[C@@H](C(=O)O)C(O[Si](C)(C)C(C)(C)C)c1cncc(F)c1.
What is the InChIKey of (2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoic acid?
The InChIKey is BRMZRMNNBQJPTC-AAFJCEBUSA-N. The full InChI is InChI=1S/C18H26FNO3Si/c1-7-8-9-15(17(21)22)16(13-10-14(19)12-20-11-13)23-24(5,6)18(2,3)4/h1,10-12,15-16H,8-9H2,2-6H3,(H,21,22)/t15-,16?/m1/s1.
What are the key properties of (2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoic acid?
(2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoic acid has a molecular weight of 351.49 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[tert-butyl(dimethyl)silyl]oxy-(5-fluoro-3-pyridinyl)methyl]hex-5-ynoic acid is sourced from PubChem (CID 87206707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).