4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;ethyl 2-methylmorpholine-2-carboxylate;methane

C22H42N2O8 — CID 159565564

IUPAC4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;ethyl 2-methylmorpholine-2-carboxylate;methane
SMILESC.CCOC(=O)C1(C)CN(C(=O)OC(C)(C)C)CCO1.CCOC(=O)C1(C)CNCCO1
InChIInChI=1S/C13H23NO5.C8H15NO3.CH4/c1-6-17-10(15)13(5)9-14(7-8-18-13)11(16)19-12(2,3)4;1-3-11-7(10)8(2)6-9-4-5-12-8;/h6-9H2,1-5H3;9H,3-6H2,1-2H3;1H4
InChIKeyMHDPWVIIKQEKJX-UHFFFAOYSA-N
MW462.58 g/mol
LogP2.14
Rot. Bonds4

About 4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;ethyl 2-methylmorpholine-2-carboxylate;methane

4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;ethyl 2-methylmorpholine-2-carboxylate;methane (PubChem CID 159565564) has the molecular formula C22H42N2O8 and a molecular weight of 462.58 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;ethyl 2-methylmorpholine-2-carboxylate;methane.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;ethyl 2-methylmorpholine-2-carboxylate;methane
PubChem CID159565564
Molecular FormulaC22H42N2O8
Molecular Weight462.58 g/mol
Exact Mass462.29
IUPAC Name4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;ethyl 2-methylmorpholine-2-carboxylate;methane
SMILESC.CCOC(=O)C1(C)CN(C(=O)OC(C)(C)C)CCO1.CCOC(=O)C1(C)CNCCO1
InChIInChI=1S/C13H23NO5.C8H15NO3.CH4/c1-6-17-10(15)13(5)9-14(7-8-18-13)11(16)19-12(2,3)4;1-3-11-7(10)8(2)6-9-4-5-12-8;/h6-9H2,1-5H3;9H,3-6H2,1-2H3;1H4
InChIKeyMHDPWVIIKQEKJX-UHFFFAOYSA-N
XLogP2.14
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methylmorpholine-2,4-dicarboxylate;ethyl 2-methylmorpholine-2-carboxylate;methane?
The IUPAC name of 4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;ethyl 2-methylmorpholine-2-carboxylate;methane (CID 159565564) is 4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;ethyl 2-methylmorpholine-2-carboxylate;methane.
What is the SMILES notation for 4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;ethyl 2-methylmorpholine-2-carboxylate;methane?
The canonical SMILES for 4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;ethyl 2-methylmorpholine-2-carboxylate;methane is C.CCOC(=O)C1(C)CN(C(=O)OC(C)(C)C)CCO1.CCOC(=O)C1(C)CNCCO1.
What is the InChIKey of 4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;ethyl 2-methylmorpholine-2-carboxylate;methane?
The InChIKey is MHDPWVIIKQEKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5.C8H15NO3.CH4/c1-6-17-10(15)13(5)9-14(7-8-18-13)11(16)19-12(2,3)4;1-3-11-7(10)8(2)6-9-4-5-12-8;/h6-9H2,1-5H3;9H,3-6H2,1-2H3;1H4.
What are the key properties of 4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;ethyl 2-methylmorpholine-2-carboxylate;methane?
4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;ethyl 2-methylmorpholine-2-carboxylate;methane has a molecular weight of 462.58 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate;ethyl 2-methylmorpholine-2-carboxylate;methane is sourced from PubChem (CID 159565564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).