[3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate

C23H33F2NO5 — CID 71232332

IUPAC[3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCN1C2CCC1CC(OC(=O)OC13CC4CC(CC(COC(=O)C(C)(F)F)(C4)C1)C3)C2
InChIInChI=1S/C23H33F2NO5/c1-21(24,25)19(27)29-13-22-8-14-5-15(9-22)11-23(10-14,12-22)31-20(28)30-18-6-16-3-4-17(7-18)26(16)2/h14-18H,3-13H2,1-2H3
InChIKeyHXIAXZXNJNQRHO-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.30
Rot. Bonds5

About [3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate

[3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate (PubChem CID 71232332) has the molecular formula C23H33F2NO5 and a molecular weight of 441.52 g/mol. Its IUPAC name is [3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name[3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate
PubChem CID71232332
Molecular FormulaC23H33F2NO5
Molecular Weight441.52 g/mol
Exact Mass441.23
IUPAC Name[3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCN1C2CCC1CC(OC(=O)OC13CC4CC(CC(COC(=O)C(C)(F)F)(C4)C1)C3)C2
InChIInChI=1S/C23H33F2NO5/c1-21(24,25)19(27)29-13-22-8-14-5-15(9-22)11-23(10-14,12-22)31-20(28)30-18-6-16-3-4-17(7-18)26(16)2/h14-18H,3-13H2,1-2H3
InChIKeyHXIAXZXNJNQRHO-UHFFFAOYSA-N
XLogP4.30
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate with MolForge

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Related Compounds

[3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate
CID 58571492
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate
CID 89088258
[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate
CID 70661109
1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88879176
2-[[3-(2,2-difluoro-2-sulfoacetyl)oxy-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89295579
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] pentacyclo[7.4.1.14,12.02,7.06,11]pentadecane-4-carboxylate
CID 71233018
[3-[4-(4-hydroxy-3-iodo-5-methylphenoxy)phenoxy]carbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate
CID 165003741
2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate
CID 157260819
[3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
CID 59839354
[3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate
CID 59839263
1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089934
[3-[(2,2-difluoroacetyl)oxymethyl]-1-adamantyl] 4-propan-2-ylcyclohexane-1-carboxylate
CID 58225849

Frequently Asked Questions

What is the IUPAC name of [3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate?
The IUPAC name of [3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate (CID 71232332) is [3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate.
What is the SMILES notation for [3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate?
The canonical SMILES for [3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate is CN1C2CCC1CC(OC(=O)OC13CC4CC(CC(COC(=O)C(C)(F)F)(C4)C1)C3)C2.
What is the InChIKey of [3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate?
The InChIKey is HXIAXZXNJNQRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F2NO5/c1-21(24,25)19(27)29-13-22-8-14-5-15(9-22)11-23(10-14,12-22)31-20(28)30-18-6-16-3-4-17(7-18)26(16)2/h14-18H,3-13H2,1-2H3.
What are the key properties of [3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate?
[3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate has a molecular weight of 441.52 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate is sourced from PubChem (CID 71232332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).