2-adamantyloxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate

C25H34F2O5 — CID 158617836

IUPAC2-adamantyloxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
SMILESCC(F)(F)C(=O)OC1C2CC3CC(C2)CC1(C(=O)OCOC1C2CC4CC(C2)CC1C4)C3
InChIInChI=1S/C25H34F2O5/c1-24(26,27)22(28)32-21-19-8-15-3-16(9-19)11-25(21,10-15)23(29)31-12-30-20-17-4-13-2-14(6-17)7-18(20)5-13/h13-21H,2-12H2,1H3
InChIKeyKBDQFHXIZNLDGG-UHFFFAOYSA-N
MW452.54 g/mol
LogP4.72
Rot. Bonds6

About 2-adamantyloxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate

2-adamantyloxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate (PubChem CID 158617836) has the molecular formula C25H34F2O5 and a molecular weight of 452.54 g/mol. Its IUPAC name is 2-adamantyloxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name2-adamantyloxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
PubChem CID158617836
Molecular FormulaC25H34F2O5
Molecular Weight452.54 g/mol
Exact Mass452.24
IUPAC Name2-adamantyloxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
SMILESCC(F)(F)C(=O)OC1C2CC3CC(C2)CC1(C(=O)OCOC1C2CC4CC(C2)CC1C4)C3
InChIInChI=1S/C25H34F2O5/c1-24(26,27)22(28)32-21-19-8-15-3-16(9-19)11-25(21,10-15)23(29)31-12-30-20-17-4-13-2-14(6-17)7-18(20)5-13/h13-21H,2-12H2,1H3
InChIKeyKBDQFHXIZNLDGG-UHFFFAOYSA-N
XLogP4.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089933
2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 89211255
(5-hydroxy-2-adamantyl) 2,2-difluoropropanoate
CID 58108063
bis(1-carbamoyl-2-adamantyl) 3,3-dimethylpentanedioate
CID 90891582
2-adamantyloxymethyl propanoate
CID 89187073
(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate
CID 59602419
[(5S,7R)-1-chloro-2-adamantyl] 2,2,2-trifluoroacetate
CID 102065665
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane
CID 158367897
diethyl adamantane-1,2-dicarboxylate
CID 68742806
2-adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium
CID 157258048
1,1,1,3,3,3-hexafluoro-2-[(1-hydroxy-2-adamantyl)oxycarbonyl]propane-2-sulfonic acid
CID 87141687
(5-cyclohexyl-2-adamantyl) 2,2-difluoropropanoate
CID 158300716

Frequently Asked Questions

What is the IUPAC name of 2-adamantyloxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
The IUPAC name of 2-adamantyloxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate (CID 158617836) is 2-adamantyloxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for 2-adamantyloxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
The canonical SMILES for 2-adamantyloxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate is CC(F)(F)C(=O)OC1C2CC3CC(C2)CC1(C(=O)OCOC1C2CC4CC(C2)CC1C4)C3.
What is the InChIKey of 2-adamantyloxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
The InChIKey is KBDQFHXIZNLDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2O5/c1-24(26,27)22(28)32-21-19-8-15-3-16(9-19)11-25(21,10-15)23(29)31-12-30-20-17-4-13-2-14(6-17)7-18(20)5-13/h13-21H,2-12H2,1H3.
What are the key properties of 2-adamantyloxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
2-adamantyloxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate has a molecular weight of 452.54 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyloxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 158617836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).