(4-oxo-1-adamantyl) 2-fluoro-2-methylpropanoate

C14H19FO3 — CID 59602414

IUPAC(4-oxo-1-adamantyl) 2-fluoro-2-methylpropanoate
SMILESCC(C)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C14H19FO3/c1-13(2,15)12(17)18-14-5-8-3-9(6-14)11(16)10(4-8)7-14/h8-10H,3-7H2,1-2H3
InChIKeyJMAFEUOOLWWSOH-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.43
Rot. Bonds2

About (4-oxo-1-adamantyl) 2-fluoro-2-methylpropanoate

(4-oxo-1-adamantyl) 2-fluoro-2-methylpropanoate (PubChem CID 59602414) has the molecular formula C14H19FO3 and a molecular weight of 254.30 g/mol. Its IUPAC name is (4-oxo-1-adamantyl) 2-fluoro-2-methylpropanoate.

Molecular Properties

Compound Name(4-oxo-1-adamantyl) 2-fluoro-2-methylpropanoate
PubChem CID59602414
Molecular FormulaC14H19FO3
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Name(4-oxo-1-adamantyl) 2-fluoro-2-methylpropanoate
SMILESCC(C)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2
InChIInChI=1S/C14H19FO3/c1-13(2,15)12(17)18-14-5-8-3-9(6-14)11(16)10(4-8)7-14/h8-10H,3-7H2,1-2H3
InChIKeyJMAFEUOOLWWSOH-UHFFFAOYSA-N
XLogP2.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-Oxo-1-adamantyl acetate
CID 2843184
5-Methoxyadamantan-2-one
CID 528352
Adamantane-1-carboxylic acid, tert.-butyl ester
CID 11831432
(3-Fluoro-1-adamantyl) acetate
CID 21634592
methyl (1S,3S,5R,7S)-3-fluoro-5-hydroxyadamantane-1-carboxylate
CID 101010406
Ethyl 2-(adamant-1-yl)-2-fluoroacetate
CID 133083373
1-Adamantyl acetoacetate
CID 14115798
Adamantyl caprylate
CID 14795131
Methyl 3-methoxyadamantane-1-carboxylate
CID 145398
Methyl-3-fluoro-5-hydroxyadamantane-1-carboxylate
CID 10198477
(4-Oxo-1-adamantyl) 2-fluoro-2-oxidoperoxysulfanylpropanoate
CID 57760144
(4-Oxo-1-adamantyl) 2-fluoro-2-(trioxidanylsulfanyl)propanoate
CID 57760145

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-adamantyl) 2-fluoro-2-methylpropanoate?
The IUPAC name of (4-oxo-1-adamantyl) 2-fluoro-2-methylpropanoate (CID 59602414) is (4-oxo-1-adamantyl) 2-fluoro-2-methylpropanoate.
What is the SMILES notation for (4-oxo-1-adamantyl) 2-fluoro-2-methylpropanoate?
The canonical SMILES for (4-oxo-1-adamantyl) 2-fluoro-2-methylpropanoate is CC(C)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.
What is the InChIKey of (4-oxo-1-adamantyl) 2-fluoro-2-methylpropanoate?
The InChIKey is JMAFEUOOLWWSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO3/c1-13(2,15)12(17)18-14-5-8-3-9(6-14)11(16)10(4-8)7-14/h8-10H,3-7H2,1-2H3.
What are the key properties of (4-oxo-1-adamantyl) 2-fluoro-2-methylpropanoate?
(4-oxo-1-adamantyl) 2-fluoro-2-methylpropanoate has a molecular weight of 254.30 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1-adamantyl) 2-fluoro-2-methylpropanoate is sourced from PubChem (CID 59602414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).