1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate

C27H38F2O5 — CID 89089934

IUPAC1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
SMILESCC(OCC12CC3CC(CC(C3)C1)C2)OC(=O)C12CC3CC(CC(OC(=O)C(C)(F)F)(C3)C1)C2
InChIInChI=1S/C27H38F2O5/c1-16(32-15-25-7-17-3-18(8-25)5-19(4-17)9-25)33-23(31)26-10-20-6-21(11-26)13-27(12-20,14-26)34-22(30)24(2,28)29/h16-21H,3-15H2,1-2H3
InChIKeyDPOHEVIDCCZJGA-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.65
Rot. Bonds7

About 1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate

1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate (PubChem CID 89089934) has the molecular formula C27H38F2O5 and a molecular weight of 480.59 g/mol. Its IUPAC name is 1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
PubChem CID89089934
Molecular FormulaC27H38F2O5
Molecular Weight480.59 g/mol
Exact Mass480.27
IUPAC Name1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
SMILESCC(OCC12CC3CC(CC(C3)C1)C2)OC(=O)C12CC3CC(CC(OC(=O)C(C)(F)F)(C3)C1)C2
InChIInChI=1S/C27H38F2O5/c1-16(32-15-25-7-17-3-18(8-25)5-19(4-17)9-25)33-23(31)26-10-20-6-21(11-26)13-27(12-20,14-26)34-22(30)24(2,28)29/h16-21H,3-15H2,1-2H3
InChIKeyDPOHEVIDCCZJGA-UHFFFAOYSA-N
XLogP5.65
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 ≤ 55.65
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-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate
CID 89089903
1-ethoxyethyl 3-acetyloxyadamantane-1-carboxylate
CID 22895666
4-O-[3-(1-ethoxyethoxycarbonyl)-1-adamantyl] 1-O-(1-ethoxyethyl) 2,3-dimethylbutanedioate
CID 22090270
1-(1-adamantylmethoxy)ethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 89211214
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate
CID 89088258
bis(1-(1-adamantylmethoxy)ethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);methane;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 160583883
1-ethoxyethyl 3-hydroxyadamantane-1-carboxylate
CID 22895668
[3,3-dimethyl-1-(2-methylpropoxy)butyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 118100481
3-(3-acetyloxyadamantane-1-carbonyl)oxy-2,2-difluoro-4-methylpentanoate
CID 164747312
2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate
CID 157260819
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] pentacyclo[7.4.1.14,12.02,7.06,11]pentadecane-4-carboxylate
CID 71233018
1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089933

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
The IUPAC name of 1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate (CID 89089934) is 1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for 1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
The canonical SMILES for 1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate is CC(OCC12CC3CC(CC(C3)C1)C2)OC(=O)C12CC3CC(CC(OC(=O)C(C)(F)F)(C3)C1)C2.
What is the InChIKey of 1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
The InChIKey is DPOHEVIDCCZJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2O5/c1-16(32-15-25-7-17-3-18(8-25)5-19(4-17)9-25)33-23(31)26-10-20-6-21(11-26)13-27(12-20,14-26)34-22(30)24(2,28)29/h16-21H,3-15H2,1-2H3.
What are the key properties of 1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 89089934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).