tert-butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate

C21H23NO4 — CID 4533742

IUPACtert-butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)OC(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C21H23NO4/c1-21(2,3)26-20(24)22-14-17(23)25-19(16-12-8-5-9-13-16)18(22)15-10-6-4-7-11-15/h4-13,18-19H,14H2,1-3H3
InChIKeyMRUKRSQUUNYOFK-UHFFFAOYSA-N
MW353.42 g/mol
LogP4.26
Rot. Bonds2

About tert-butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate

tert-butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate (PubChem CID 4533742) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is tert-butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate
PubChem CID4533742
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Nametert-butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)OC(c2ccccc2)C1c1ccccc1
InChIInChI=1S/C21H23NO4/c1-21(2,3)26-20(24)22-14-17(23)25-19(16-12-8-5-9-13-16)18(22)15-10-6-4-7-11-15/h4-13,18-19H,14H2,1-3H3
InChIKeyMRUKRSQUUNYOFK-UHFFFAOYSA-N
XLogP4.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate (CID 4533742) is tert-butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate is CC(C)(C)OC(=O)N1CC(=O)OC(c2ccccc2)C1c1ccccc1.
What is the InChIKey of tert-butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate?
The InChIKey is MRUKRSQUUNYOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-21(2,3)26-20(24)22-14-17(23)25-19(16-12-8-5-9-13-16)18(22)15-10-6-4-7-11-15/h4-13,18-19H,14H2,1-3H3.
What are the key properties of tert-butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate?
tert-butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate is sourced from PubChem (CID 4533742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).