2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate

C17H23F2O5- — CID 140669922

IUPAC2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate
SMILESCC(C)C(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)C(=O)[O-]
InChIInChI=1S/C17H24F2O5/c1-9(2)12(17(18,19)13(20)21)24-14(22)15-4-10-3-11(5-15)7-16(23,6-10)8-15/h9-12,23H,3-8H2,1-2H3,(H,20,21)/p-1
InChIKeyZWIJKVBELYIKCL-UHFFFAOYSA-M
MW345.36 g/mol
LogP1.27
Rot. Bonds5

About 2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate

2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate (PubChem CID 140669922) has the molecular formula C17H23F2O5- and a molecular weight of 345.36 g/mol. Its IUPAC name is 2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate.

Molecular Properties

Compound Name2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate
PubChem CID140669922
Molecular FormulaC17H23F2O5-
Molecular Weight345.36 g/mol
Exact Mass345.15
IUPAC Name2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate
SMILESCC(C)C(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)C(=O)[O-]
InChIInChI=1S/C17H24F2O5/c1-9(2)12(17(18,19)13(20)21)24-14(22)15-4-10-3-11(5-15)7-16(23,6-10)8-15/h9-12,23H,3-8H2,1-2H3,(H,20,21)/p-1
InChIKeyZWIJKVBELYIKCL-UHFFFAOYSA-M
XLogP1.27
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate
CID 164747312
1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate
CID 118258801
1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate
CID 22895668
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947332
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate
CID 146607098
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 98363349
(2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate
CID 148762586
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 7470451
2,2-difluoro-4-methyl-3-(tricyclo[5.3.1.04,9]undecane-1-carbonyloxy)pentanoic acid
CID 134285372
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947528
3-acetyloxy-2,2-difluoro-4-methylpentanoate
CID 164747278
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (5S,7S)-3-hydroxyadamantane-1-carboxylate
CID 22489781

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate?
The IUPAC name of 2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate (CID 140669922) is 2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate.
What is the SMILES notation for 2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate?
The canonical SMILES for 2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate is CC(C)C(OC(=O)C12CC3CC(CC(O)(C3)C1)C2)C(F)(F)C(=O)[O-].
What is the InChIKey of 2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate?
The InChIKey is ZWIJKVBELYIKCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24F2O5/c1-9(2)12(17(18,19)13(20)21)24-14(22)15-4-10-3-11(5-15)7-16(23,6-10)8-15/h9-12,23H,3-8H2,1-2H3,(H,20,21)/p-1.
What are the key properties of 2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate?
2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate has a molecular weight of 345.36 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(3-hydroxyadamantane-1-carbonyl)oxy-4-methylpentanoate is sourced from PubChem (CID 140669922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).