[3-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate

C24H41NO4 — CID 159284713

IUPAC[3-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(NC(=O)OC(C)(C)C(C)(C)C)(C3)C1)C2
InChIInChI=1S/C24H41NO4/c1-9-21(5,6)18(26)28-24-13-16-10-17(14-24)12-23(11-16,15-24)25-19(27)29-22(7,8)20(2,3)4/h16-17H,9-15H2,1-8H3,(H,25,27)
InChIKeyKTIGEGKOVVYDEB-UHFFFAOYSA-N
MW407.60 g/mol
LogP5.61
Rot. Bonds5

About [3-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate

[3-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate (PubChem CID 159284713) has the molecular formula C24H41NO4 and a molecular weight of 407.60 g/mol. Its IUPAC name is [3-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate
PubChem CID159284713
Molecular FormulaC24H41NO4
Molecular Weight407.60 g/mol
Exact Mass407.30
IUPAC Name[3-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(CC(NC(=O)OC(C)(C)C(C)(C)C)(C3)C1)C2
InChIInChI=1S/C24H41NO4/c1-9-21(5,6)18(26)28-24-13-16-10-17(14-24)12-23(11-16,15-24)25-19(27)29-22(7,8)20(2,3)4/h16-17H,9-15H2,1-8H3,(H,25,27)
InChIKeyKTIGEGKOVVYDEB-UHFFFAOYSA-N
XLogP5.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
[3-(2,2-dimethylbutanoyloxy)-1-adamantyl] pyrrolidine-1-carboxylate
CID 67967638
[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-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
tert-butyl N-(3-hydroxy-1-adamantyl)carbamate
CID 59134555
[3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxy-1-adamantyl] 2,2-dimethylbutanoate
CID 88542744
[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 67967639
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
[4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 176774433
1,4-dithiepan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 159328975
(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

Frequently Asked Questions

What is the IUPAC name of [3-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate (CID 159284713) is [3-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(CC(NC(=O)OC(C)(C)C(C)(C)C)(C3)C1)C2.
What is the InChIKey of [3-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate?
The InChIKey is KTIGEGKOVVYDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO4/c1-9-21(5,6)18(26)28-24-13-16-10-17(14-24)12-23(11-16,15-24)25-19(27)29-22(7,8)20(2,3)4/h16-17H,9-15H2,1-8H3,(H,25,27).
What are the key properties of [3-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate?
[3-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate has a molecular weight of 407.60 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3,3-trimethylbutan-2-yloxycarbonylamino)-1-adamantyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 159284713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).