[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate

C21H33NO4 — CID 67967638

IUPAC[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(OC(=O)N4CCCC4)(C3)C1)C2
InChIInChI=1S/C21H33NO4/c1-4-19(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/h15-16H,4-14H2,1-3H3
InChIKeyJWSCOPYWTHSVKU-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.29
Rot. Bonds4

About [3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate

[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate (PubChem CID 67967638) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is [3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate
PubChem CID67967638
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(OC(=O)N4CCCC4)(C3)C1)C2
InChIInChI=1S/C21H33NO4/c1-4-19(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/h15-16H,4-14H2,1-3H3
InChIKeyJWSCOPYWTHSVKU-UHFFFAOYSA-N
XLogP4.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate 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

[3,5-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
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
[3-(2-methylbutan-2-yloxymethyl)-1-adamantyl] 2,2-dimethylbutanoate
CID 70370799
(3-hydroxy-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl) 2,2-dimethylbutanoate
CID 144690921
[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 67967639
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
(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
[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-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate
CID 159284713
[3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxy-1-adamantyl] 2,2-dimethylbutanoate
CID 88542744
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
[2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]oxy]-2-oxoethyl] 3-hydroxybenzoate
CID 58165659

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate?
The IUPAC name of [3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate (CID 67967638) is [3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate.
What is the SMILES notation for [3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate?
The canonical SMILES for [3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate is CCC(C)(C)C(=O)OC12CC3CC(CC(OC(=O)N4CCCC4)(C3)C1)C2.
What is the InChIKey of [3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate?
The InChIKey is JWSCOPYWTHSVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-4-19(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/h15-16H,4-14H2,1-3H3.
What are the key properties of [3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate?
[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate has a molecular weight of 363.50 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate is sourced from PubChem (CID 67967638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).