[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C20H28N2O4 — CID 3385107

IUPAC[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28N2O4/c1-11-18(12(2)26-22-11)19(24)25-10-17(23)21-13(3)20-7-14-4-15(8-20)6-16(5-14)9-20/h13-16H,4-10H2,1-3H3,(H,21,23)
InChIKeyMVGVQWXBTZAPGU-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.17
Rot. Bonds5

About [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 3385107) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID3385107
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28N2O4/c1-11-18(12(2)26-22-11)19(24)25-10-17(23)21-13(3)20-7-14-4-15(8-20)6-16(5-14)9-20/h13-16H,4-10H2,1-3H3,(H,21,23)
InChIKeyMVGVQWXBTZAPGU-UHFFFAOYSA-N
XLogP3.17
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 3385107) is [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)OCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is MVGVQWXBTZAPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-11-18(12(2)26-22-11)19(24)25-10-17(23)21-13(3)20-7-14-4-15(8-20)6-16(5-14)9-20/h13-16H,4-10H2,1-3H3,(H,21,23).
What are the key properties of [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 3385107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).