1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate

C27H38F2O5 — CID 89089903

IUPAC1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate
SMILESCCC(F)(F)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)OC14CC5CC(CC(C5)C1)C4)(C3)C2
InChIInChI=1S/C27H38F2O5/c1-3-27(28,29)23(31)34-26-13-20-7-21(14-26)9-24(8-20,15-26)22(30)32-16(2)33-25-10-17-4-18(11-25)6-19(5-17)12-25/h16-21H,3-15H2,1-2H3
InChIKeySRTTUBXSHNMGKP-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.79
Rot. Bonds7

About 1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate

1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate (PubChem CID 89089903) has the molecular formula C27H38F2O5 and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate
PubChem CID89089903
Molecular FormulaC27H38F2O5
Molecular Weight480.59 g/mol
Exact Mass480.27
IUPAC Name1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate
SMILESCCC(F)(F)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)OC14CC5CC(CC(C5)C1)C4)(C3)C2
InChIInChI=1S/C27H38F2O5/c1-3-27(28,29)23(31)34-26-13-20-7-21(14-26)9-24(8-20,15-26)22(30)32-16(2)33-25-10-17-4-18(11-25)6-19(5-17)12-25/h16-21H,3-15H2,1-2H3
InChIKeySRTTUBXSHNMGKP-UHFFFAOYSA-N
XLogP5.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.79
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-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089934
1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate
CID 22895666
4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate
CID 22090270
[3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 118100481
3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid
CID 121355082
3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate
CID 164747312
[4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 176774433
3,3,5,5,6,6,6-heptafluorohexyl 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate;methane
CID 158469966
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate
CID 89280319
1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate
CID 22895668
bis(1,1,1,3,3,3-hexafluoropropan-2-yl) adamantane-1,3-dicarboxylate
CID 146607098
1,1,1-trifluoropropan-2-yl 3-hydroxyadamantane-1-carboxylate
CID 118258801

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate?
The IUPAC name of 1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate (CID 89089903) is 1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for 1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate?
The canonical SMILES for 1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate is CCC(F)(F)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C)OC14CC5CC(CC(C5)C1)C4)(C3)C2.
What is the InChIKey of 1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate?
The InChIKey is SRTTUBXSHNMGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2O5/c1-3-27(28,29)23(31)34-26-13-20-7-21(14-26)9-24(8-20,15-26)22(30)32-16(2)33-25-10-17-4-18(11-25)6-19(5-17)12-25/h16-21H,3-15H2,1-2H3.
What are the key properties of 1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate?
1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 5.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 89089903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).