2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid

C15H19F3O4 — CID 118546566

IUPAC2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)(C(=O)O)C(F)(F)F
InChIInChI=1S/C15H19F3O4/c1-13(11(19)20,15(16,17)18)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14/h8-10H,2-7H2,1H3,(H,19,20)
InChIKeyKXJSEUFCCRVSGB-UHFFFAOYSA-N
MW320.31 g/mol
LogP3.15
Rot. Bonds3

About 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid

2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 118546566) has the molecular formula C15H19F3O4 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID118546566
Molecular FormulaC15H19F3O4
Molecular Weight320.31 g/mol
Exact Mass320.12
IUPAC Name2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(OC(=O)C12CC3CC(CC(C3)C1)C2)(C(=O)O)C(F)(F)F
InChIInChI=1S/C15H19F3O4/c1-13(11(19)20,15(16,17)18)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14/h8-10H,2-7H2,1H3,(H,19,20)
InChIKeyKXJSEUFCCRVSGB-UHFFFAOYSA-N
XLogP3.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(adamantane-1-carbonyloxy)-2,2-difluoro-3,4-dimethylpentanoic acid
CID 164746524
2-fluorobutan-2-yl adamantane-1-carboxylate
CID 158975726
[5-(adamantane-1-carbonyloxy)-2,5-dimethylhexan-2-yl] adamantane-1-carboxylate
CID 15476348
(2-methyl-4-oxopentan-2-yl) adamantane-1-carboxylate
CID 59945043
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate
CID 58581901
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-methylpropanoate;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 159085190
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
2-(1,1,2,2,3,3-hexafluorobutoxy)ethyl adamantane-1-carboxylate
CID 89280247
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate
CID 162508356
[1,1,2,2-tetrafluoro-3-[2-(2-methylpropanoyloxy)ethoxy]-3-oxopropyl] adamantane-1-carboxylate
CID 118910590

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid (CID 118546566) is 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid is CC(OC(=O)C12CC3CC(CC(C3)C1)C2)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is KXJSEUFCCRVSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O4/c1-13(11(19)20,15(16,17)18)22-12(21)14-5-8-2-9(6-14)4-10(3-8)7-14/h8-10H,2-7H2,1H3,(H,19,20).
What are the key properties of 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 320.31 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 118546566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).