2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]ethyl 2,2-difluoropropanoate

C21H32F2O6 — CID 70935484

IUPAC2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]ethyl 2,2-difluoropropanoate
SMILESCC(C)(C)OC(=O)OC1C2CC3CC1CC(COCCOC(=O)C(C)(F)F)(C3)C2
InChIInChI=1S/C21H32F2O6/c1-19(2,3)29-18(25)28-16-14-7-13-8-15(16)11-21(9-13,10-14)12-26-5-6-27-17(24)20(4,22)23/h13-16H,5-12H2,1-4H3
InChIKeyQXUNYYCDDGPHSN-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.35
Rot. Bonds7

About 2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]ethyl 2,2-difluoropropanoate

2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]ethyl 2,2-difluoropropanoate (PubChem CID 70935484) has the molecular formula C21H32F2O6 and a molecular weight of 418.48 g/mol. Its IUPAC name is 2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]ethyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]ethyl 2,2-difluoropropanoate
PubChem CID70935484
Molecular FormulaC21H32F2O6
Molecular Weight418.48 g/mol
Exact Mass418.22
IUPAC Name2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]ethyl 2,2-difluoropropanoate
SMILESCC(C)(C)OC(=O)OC1C2CC3CC1CC(COCCOC(=O)C(C)(F)F)(C3)C2
InChIInChI=1S/C21H32F2O6/c1-19(2,3)29-18(25)28-16-14-7-13-8-15(16)11-21(9-13,10-14)12-26-5-6-27-17(24)20(4,22)23/h13-16H,5-12H2,1-4H3
InChIKeyQXUNYYCDDGPHSN-UHFFFAOYSA-N
XLogP4.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089933
(5-hydroxy-2-adamantyl) 2,2-difluoropropanoate
CID 58108063
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate
CID 59602419
2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate
CID 138600715
[2-[[4-(1-ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[(4-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoropropanoate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;phenyliodanuidylbenzene;tetrakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)
CID 160834678
CID 163585413
CID 163585413
1-O-(2,2-difluoropropyl) 4-O-[5-(hydroxymethyl)-2-adamantyl] butanedioate
CID 71142900
(4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate
CID 59229073
1-adamantylmethyl 2-bromo-2-methylpropanoate
CID 102412153
[5-(4-methylphenyl)-2-adamantyl] 2,2-difluoropropanoate
CID 157160499
tert-butyl N-[(1R,3S)-5-(aminomethyl)-2-adamantyl]carbamate
CID 58324763

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]ethyl 2,2-difluoropropanoate?
The IUPAC name of 2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]ethyl 2,2-difluoropropanoate (CID 70935484) is 2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]ethyl 2,2-difluoropropanoate.
What is the SMILES notation for 2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]ethyl 2,2-difluoropropanoate?
The canonical SMILES for 2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]ethyl 2,2-difluoropropanoate is CC(C)(C)OC(=O)OC1C2CC3CC1CC(COCCOC(=O)C(C)(F)F)(C3)C2.
What is the InChIKey of 2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]ethyl 2,2-difluoropropanoate?
The InChIKey is QXUNYYCDDGPHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F2O6/c1-19(2,3)29-18(25)28-16-14-7-13-8-15(16)11-21(9-13,10-14)12-26-5-6-27-17(24)20(4,22)23/h13-16H,5-12H2,1-4H3.
What are the key properties of 2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]ethyl 2,2-difluoropropanoate?
2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]ethyl 2,2-difluoropropanoate has a molecular weight of 418.48 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]ethyl 2,2-difluoropropanoate is sourced from PubChem (CID 70935484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).