[2-(1-adamantylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

C23H26N2O4 — CID 7291204

IUPAC[2-(1-adamantylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H26N2O4/c1-14-20(21(25-29-14)18-5-3-2-4-6-18)22(27)28-13-19(26)24-23-10-15-7-16(11-23)9-17(8-15)12-23/h2-6,15-17H,7-13H2,1H3,(H,24,26)
InChIKeyROTYFJDJOJSCLC-UHFFFAOYSA-N
MW394.47 g/mol
LogP3.89
Rot. Bonds5

About [2-(1-adamantylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

[2-(1-adamantylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 7291204) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is [2-(1-adamantylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(1-adamantylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
PubChem CID7291204
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name[2-(1-adamantylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2ccccc2)c1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H26N2O4/c1-14-20(21(25-29-14)18-5-3-2-4-6-18)22(27)28-13-19(26)24-23-10-15-7-16(11-23)9-17(8-15)12-23/h2-6,15-17H,7-13H2,1H3,(H,24,26)
InChIKeyROTYFJDJOJSCLC-UHFFFAOYSA-N
XLogP3.89
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(1-adamantylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (CID 7291204) is [2-(1-adamantylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(1-adamantylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(1-adamantylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
The InChIKey is ROTYFJDJOJSCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-14-20(21(25-29-14)18-5-3-2-4-6-18)22(27)28-13-19(26)24-23-10-15-7-16(11-23)9-17(8-15)12-23/h2-6,15-17H,7-13H2,1H3,(H,24,26).
What are the key properties of [2-(1-adamantylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?
[2-(1-adamantylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylamino)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7291204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).