[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(methylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(3,5-dicarbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] piperidine-1-carboxylate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate

C103H164N8O26 — CID 158187529

IUPAC[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(methylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(3,5-dicarbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] piperidine-1-carboxylate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(OC(=O)N4CCCC4)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(OC(=O)N4CCCCC4)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(=O)N(C)C)(CC(OC(=O)N(C)C)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(=O)NC)(CC(OC(=O)NC)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(N)=O)(CC(OC(N)=O)(C3)C1)C2
InChIInChI=1S/C22H36N2O6.C22H35NO4.C21H33NO4.C20H32N2O6.C18H28N2O6/c1-8-19(2,3)16(25)28-20-9-15-10-21(12-20,29-17(26)23(4)5)14-22(11-15,13-20)30-18(27)24(6)7;1-4-20(2,3)18(24)26-21-11-16-10-17(12-21)14-22(13-16,15-21)27-19(25)23-8-6-5-7-9-23;1-4-19(2,3)17(23)25-20-10-15-9-16(11-20)13-21(12-15,14-20)26-18(24)22-7-5-6-8-22;1-6-17(2,3)14(23)26-18-7-13-8-19(10-18,27-15(24)21-4)12-20(9-13,11-18)28-16(25)22-5;1-4-15(2,3)12(21)24-16-5-11-6-17(8-16,25-13(19)22)10-18(7-11,9-16)26-14(20)23/h15H,8-14H2,1-7H3;16-17H,4-15H2,1-3H3;15-16H,4-14H2,1-3H3;13H,6-12H2,1-5H3,(H,21,24)(H,22,25);11H,4-10H2,1-3H3,(H2,19,22)(H2,20,23)
InChIKeyFZIDDFGKMICJSR-UHFFFAOYSA-N
MW1930.47 g/mol
LogP17.81
Rot. Bonds23

About [3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(methylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(3,5-dicarbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] piperidine-1-carboxylate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate

[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(methylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(3,5-dicarbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] piperidine-1-carboxylate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate (PubChem CID 158187529) has the molecular formula C103H164N8O26 and a molecular weight of 1930.47 g/mol. Its IUPAC name is [3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(methylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(3,5-dicarbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] piperidine-1-carboxylate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(methylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(3,5-dicarbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] piperidine-1-carboxylate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate
PubChem CID158187529
Molecular FormulaC103H164N8O26
Molecular Weight1930.47 g/mol
Exact Mass1929.18
IUPAC Name[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(methylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(3,5-dicarbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] piperidine-1-carboxylate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(OC(=O)N4CCCC4)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(OC(=O)N4CCCCC4)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(=O)N(C)C)(CC(OC(=O)N(C)C)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(=O)NC)(CC(OC(=O)NC)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(N)=O)(CC(OC(N)=O)(C3)C1)C2
InChIInChI=1S/C22H36N2O6.C22H35NO4.C21H33NO4.C20H32N2O6.C18H28N2O6/c1-8-19(2,3)16(25)28-20-9-15-10-21(12-20,29-17(26)23(4)5)14-22(11-15,13-20)30-18(27)24(6)7;1-4-20(2,3)18(24)26-21-11-16-10-17(12-21)14-22(13-16,15-21)27-19(25)23-8-6-5-7-9-23;1-4-19(2,3)17(23)25-20-10-15-9-16(11-20)13-21(12-15,14-20)26-18(24)22-7-5-6-8-22;1-6-17(2,3)14(23)26-18-7-13-8-19(10-18,27-15(24)21-4)12-20(9-13,11-18)28-16(25)22-5;1-4-15(2,3)12(21)24-16-5-11-6-17(8-16,25-13(19)22)10-18(7-11,9-16)26-14(20)23/h15H,8-14H2,1-7H3;16-17H,4-15H2,1-3H3;15-16H,4-14H2,1-3H3;13H,6-12H2,1-5H3,(H,21,24)(H,22,25);11H,4-10H2,1-3H3,(H2,19,22)(H2,20,23)
InChIKeyFZIDDFGKMICJSR-UHFFFAOYSA-N
XLogP17.81
TPSA430.96 Ų
H-Bond Donors4
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001930.47
LogP ≤ 517.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(methylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(3,5-dicarbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] piperidine-1-carboxylate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate with MolForge

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Related Compounds

[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate
CID 67967638
[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 67967639
[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3-carbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate
CID 160689333
[3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate
CID 70370799
(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate
CID 130207603
[3-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate
CID 159284713
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 157306554
[2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]-2-oxoethyl] 3-hydroxybenzoate
CID 58165659
1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 159328975
[3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 159704404
(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
CID 144690921
[3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxy-1-adamantyl] 2,2-dimethylbutanoate
CID 88542744

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(methylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(3,5-dicarbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] piperidine-1-carboxylate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate?
The IUPAC name of [3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(methylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(3,5-dicarbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] piperidine-1-carboxylate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate (CID 158187529) is [3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(methylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(3,5-dicarbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] piperidine-1-carboxylate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(methylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(3,5-dicarbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] piperidine-1-carboxylate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(methylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(3,5-dicarbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] piperidine-1-carboxylate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate is CCC(C)(C)C(=O)OC12CC3CC(CC(OC(=O)N4CCCC4)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(OC(=O)N4CCCCC4)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(=O)N(C)C)(CC(OC(=O)N(C)C)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(=O)NC)(CC(OC(=O)NC)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(OC(N)=O)(CC(OC(N)=O)(C3)C1)C2.
What is the InChIKey of [3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(methylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(3,5-dicarbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] piperidine-1-carboxylate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate?
The InChIKey is FZIDDFGKMICJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O6.C22H35NO4.C21H33NO4.C20H32N2O6.C18H28N2O6/c1-8-19(2,3)16(25)28-20-9-15-10-21(12-20,29-17(26)23(4)5)14-22(11-15,13-20)30-18(27)24(6)7;1-4-20(2,3)18(24)26-21-11-16-10-17(12-21)14-22(13-16,15-21)27-19(25)23-8-6-5-7-9-23;1-4-19(2,3)17(23)25-20-10-15-9-16(11-20)13-21(12-15,14-20)26-18(24)22-7-5-6-8-22;1-6-17(2,3)14(23)26-18-7-13-8-19(10-18,27-15(24)21-4)12-20(9-13,11-18)28-16(25)22-5;1-4-15(2,3)12(21)24-16-5-11-6-17(8-16,25-13(19)22)10-18(7-11,9-16)26-14(20)23/h15H,8-14H2,1-7H3;16-17H,4-15H2,1-3H3;15-16H,4-14H2,1-3H3;13H,6-12H2,1-5H3,(H,21,24)(H,22,25);11H,4-10H2,1-3H3,(H2,19,22)(H2,20,23).
What are the key properties of [3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(methylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(3,5-dicarbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] piperidine-1-carboxylate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate?
[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(methylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(3,5-dicarbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] piperidine-1-carboxylate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate has a molecular weight of 1930.47 g/mol, XLogP of 17.81, 23 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5-bis(methylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate;(3,5-dicarbamoyloxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] piperidine-1-carboxylate;[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 158187529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).