4-O-tert-butyl 2-O-ethyl 2-(2-oxo-2-phenylmethoxyethyl)morpholine-2,4-dicarboxylate

C21H29NO7 — CID 59373290

IUPAC4-O-tert-butyl 2-O-ethyl 2-(2-oxo-2-phenylmethoxyethyl)morpholine-2,4-dicarboxylate
SMILESCCOC(=O)C1(CC(=O)OCc2ccccc2)CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C21H29NO7/c1-5-26-18(24)21(13-17(23)27-14-16-9-7-6-8-10-16)15-22(11-12-28-21)19(25)29-20(2,3)4/h6-10H,5,11-15H2,1-4H3
InChIKeyGOESKBWBDDLMLE-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.69
Rot. Bonds6

About 4-O-tert-butyl 2-O-ethyl 2-(2-oxo-2-phenylmethoxyethyl)morpholine-2,4-dicarboxylate

4-O-tert-butyl 2-O-ethyl 2-(2-oxo-2-phenylmethoxyethyl)morpholine-2,4-dicarboxylate (PubChem CID 59373290) has the molecular formula C21H29NO7 and a molecular weight of 407.46 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-ethyl 2-(2-oxo-2-phenylmethoxyethyl)morpholine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-ethyl 2-(2-oxo-2-phenylmethoxyethyl)morpholine-2,4-dicarboxylate
PubChem CID59373290
Molecular FormulaC21H29NO7
Molecular Weight407.46 g/mol
Exact Mass407.19
IUPAC Name4-O-tert-butyl 2-O-ethyl 2-(2-oxo-2-phenylmethoxyethyl)morpholine-2,4-dicarboxylate
SMILESCCOC(=O)C1(CC(=O)OCc2ccccc2)CN(C(=O)OC(C)(C)C)CCO1
InChIInChI=1S/C21H29NO7/c1-5-26-18(24)21(13-17(23)27-14-16-9-7-6-8-10-16)15-22(11-12-28-21)19(25)29-20(2,3)4/h6-10H,5,11-15H2,1-4H3
InChIKeyGOESKBWBDDLMLE-UHFFFAOYSA-N
XLogP2.69
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-O-tert-butyl 2-O-ethyl 2-(2-oxo-2-phenylmethoxyethyl)morpholine-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-ethyl 2-(2-oxo-2-phenylmethoxyethyl)morpholine-2,4-dicarboxylate (CID 59373290) is 4-O-tert-butyl 2-O-ethyl 2-(2-oxo-2-phenylmethoxyethyl)morpholine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-ethyl 2-(2-oxo-2-phenylmethoxyethyl)morpholine-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-ethyl 2-(2-oxo-2-phenylmethoxyethyl)morpholine-2,4-dicarboxylate is CCOC(=O)C1(CC(=O)OCc2ccccc2)CN(C(=O)OC(C)(C)C)CCO1.
What is the InChIKey of 4-O-tert-butyl 2-O-ethyl 2-(2-oxo-2-phenylmethoxyethyl)morpholine-2,4-dicarboxylate?
The InChIKey is GOESKBWBDDLMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO7/c1-5-26-18(24)21(13-17(23)27-14-16-9-7-6-8-10-16)15-22(11-12-28-21)19(25)29-20(2,3)4/h6-10H,5,11-15H2,1-4H3.
What are the key properties of 4-O-tert-butyl 2-O-ethyl 2-(2-oxo-2-phenylmethoxyethyl)morpholine-2,4-dicarboxylate?
4-O-tert-butyl 2-O-ethyl 2-(2-oxo-2-phenylmethoxyethyl)morpholine-2,4-dicarboxylate has a molecular weight of 407.46 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-ethyl 2-(2-oxo-2-phenylmethoxyethyl)morpholine-2,4-dicarboxylate is sourced from PubChem (CID 59373290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).