[3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate

C21H31F2NO5 — CID 58571492

IUPAC[3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCN1CCC(OC(=O)OC23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)CC1
InChIInChI=1S/C21H31F2NO5/c1-19(22,23)17(25)27-13-20-8-14-7-15(9-20)11-21(10-14,12-20)29-18(26)28-16-3-5-24(2)6-4-16/h14-16H,3-13H2,1-2H3
InChIKeyGSRUKQWTPVMLBL-UHFFFAOYSA-N
MW415.48 g/mol
LogP3.77
Rot. Bonds5

About [3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate

[3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate (PubChem CID 58571492) has the molecular formula C21H31F2NO5 and a molecular weight of 415.48 g/mol. Its IUPAC name is [3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name[3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate
PubChem CID58571492
Molecular FormulaC21H31F2NO5
Molecular Weight415.48 g/mol
Exact Mass415.22
IUPAC Name[3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCN1CCC(OC(=O)OC23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)CC1
InChIInChI=1S/C21H31F2NO5/c1-19(22,23)17(25)27-13-20-8-14-7-15(9-20)11-21(10-14,12-20)29-18(26)28-16-3-5-24(2)6-4-16/h14-16H,3-13H2,1-2H3
InChIKeyGSRUKQWTPVMLBL-UHFFFAOYSA-N
XLogP3.77
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate
CID 71232332
[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
1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid
CID 167141191
(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate
CID 118358659
[3-[(2,2-difluoro-2-hydroperoxysulfanylacetyl)oxymethyl]-1-adamantyl] cyclohexanecarboxylate
CID 59839263
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420

Frequently Asked Questions

What is the IUPAC name of [3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate?
The IUPAC name of [3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate (CID 58571492) is [3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate.
What is the SMILES notation for [3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate?
The canonical SMILES for [3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate is CN1CCC(OC(=O)OC23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)CC1.
What is the InChIKey of [3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate?
The InChIKey is GSRUKQWTPVMLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2NO5/c1-19(22,23)17(25)27-13-20-8-14-7-15(9-20)11-21(10-14,12-20)29-18(26)28-16-3-5-24(2)6-4-16/h14-16H,3-13H2,1-2H3.
What are the key properties of [3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate?
[3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate has a molecular weight of 415.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate is sourced from PubChem (CID 58571492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).