[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate

C22H36N2O6 — CID 67967639

IUPAC[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(OC(=O)N(C)C)(CC(OC(=O)N(C)C)(C3)C1)C2
InChIInChI=1S/C22H36N2O6/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/h15H,8-14H2,1-7H3
InChIKeyRUNRSHOHYYGYKX-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.58
Rot. Bonds5

About [3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate

[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate (PubChem CID 67967639) has the molecular formula C22H36N2O6 and a molecular weight of 424.54 g/mol. Its IUPAC name is [3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
PubChem CID67967639
Molecular FormulaC22H36N2O6
Molecular Weight424.54 g/mol
Exact Mass424.26
IUPAC Name[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(OC(=O)N(C)C)(CC(OC(=O)N(C)C)(C3)C1)C2
InChIInChI=1S/C22H36N2O6/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/h15H,8-14H2,1-7H3
InChIKeyRUNRSHOHYYGYKX-UHFFFAOYSA-N
XLogP3.58
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate?
The IUPAC name of [3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate (CID 67967639) is [3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(OC(=O)N(C)C)(CC(OC(=O)N(C)C)(C3)C1)C2.
What is the InChIKey of [3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate?
The InChIKey is RUNRSHOHYYGYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O6/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/h15H,8-14H2,1-7H3.
What are the key properties of [3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate?
[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate has a molecular weight of 424.54 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 67967639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).