(3-hydroxy-1-adamantyl) 2-fluoro-2-methylbutanoate

C15H23FO3 — CID 20826507

IUPAC(3-hydroxy-1-adamantyl) 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C15H23FO3/c1-3-13(2,16)12(17)19-15-7-10-4-11(8-15)6-14(18,5-10)9-15/h10-11,18H,3-9H2,1-2H3
InChIKeyVYLNXPYFXINRKI-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.75
Rot. Bonds3

About (3-hydroxy-1-adamantyl) 2-fluoro-2-methylbutanoate

(3-hydroxy-1-adamantyl) 2-fluoro-2-methylbutanoate (PubChem CID 20826507) has the molecular formula C15H23FO3 and a molecular weight of 270.34 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2-fluoro-2-methylbutanoate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) 2-fluoro-2-methylbutanoate
PubChem CID20826507
Molecular FormulaC15H23FO3
Molecular Weight270.34 g/mol
Exact Mass270.16
IUPAC Name(3-hydroxy-1-adamantyl) 2-fluoro-2-methylbutanoate
SMILESCCC(C)(F)C(=O)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C15H23FO3/c1-3-13(2,16)12(17)19-15-7-10-4-11(8-15)6-14(18,5-10)9-15/h10-11,18H,3-9H2,1-2H3
InChIKeyVYLNXPYFXINRKI-UHFFFAOYSA-N
XLogP2.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-Diacetyloxyadamantane
CID 11807143
(3-Hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 20826508
[1,1,1,3,3,3-Hexafluoro-2-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl] 2-methyl-2-(trifluoromethyl)butanoate
CID 21020813
(3,5-Dihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21020828
(3,5,7-Trihydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063629
(3-Cyano-5-hydroxy-1-adamantyl) 3-fluoro-2-methylbutanoate
CID 21063649
(5-Hydroxy-2-methyl-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063650
(3,5-Dihydroxy-1-adamantyl) 3,3,3-trifluoropropanoate
CID 22281039
(3-Hydroxy-1-adamantyl) 2-fluoro-2-oxidoperoxysulfanylpropanoate
CID 57760100
(3-Hydroxy-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)propanoate
CID 57760101
2-[3-(2-Hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2-methyl-2-(trifluoromethyl)butanoate
CID 57853267
[3-(2,2,2-Trifluoroacetyl)oxy-1-adamantyl] 2,2-dimethylbutanoate
CID 58079106

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 2-fluoro-2-methylbutanoate?
The IUPAC name of (3-hydroxy-1-adamantyl) 2-fluoro-2-methylbutanoate (CID 20826507) is (3-hydroxy-1-adamantyl) 2-fluoro-2-methylbutanoate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) 2-fluoro-2-methylbutanoate?
The canonical SMILES for (3-hydroxy-1-adamantyl) 2-fluoro-2-methylbutanoate is CCC(C)(F)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (3-hydroxy-1-adamantyl) 2-fluoro-2-methylbutanoate?
The InChIKey is VYLNXPYFXINRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FO3/c1-3-13(2,16)12(17)19-15-7-10-4-11(8-15)6-14(18,5-10)9-15/h10-11,18H,3-9H2,1-2H3.
What are the key properties of (3-hydroxy-1-adamantyl) 2-fluoro-2-methylbutanoate?
(3-hydroxy-1-adamantyl) 2-fluoro-2-methylbutanoate has a molecular weight of 270.34 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl) 2-fluoro-2-methylbutanoate is sourced from PubChem (CID 20826507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).