4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate

C12H21NO5 — CID 155291012

IUPAC4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate
SMILESCOC(=O)C1C(C)OCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-8-9(10(14)16-5)13(6-7-17-8)11(15)18-12(2,3)4/h8-9H,6-7H2,1-5H3
InChIKeyASOPGDAUKJLNCW-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.18
Rot. Bonds1

About 4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate

4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate (PubChem CID 155291012) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate
PubChem CID155291012
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate
SMILESCOC(=O)C1C(C)OCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO5/c1-8-9(10(14)16-5)13(6-7-17-8)11(15)18-12(2,3)4/h8-9H,6-7H2,1-5H3
InChIKeyASOPGDAUKJLNCW-UHFFFAOYSA-N
XLogP1.18
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl (2S)-2-(hydroxymethyl)-3-methylmorpholine-4-carboxylate
CID 175950110
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-methyl 3-propan-2-ylpiperidine-1,2-dicarboxylate
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CID 166855846
1-O-tert-butyl 3-O-methyl (3R)-4-hydroxy-5-methylpyrrolidine-1,3-dicarboxylate
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1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
tert-butyl 2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
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1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate (CID 155291012) is 4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate is COC(=O)C1C(C)OCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate?
The InChIKey is ASOPGDAUKJLNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-8-9(10(14)16-5)13(6-7-17-8)11(15)18-12(2,3)4/h8-9H,6-7H2,1-5H3.
What are the key properties of 4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate?
4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate has a molecular weight of 259.30 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 3-O-methyl 2-methylmorpholine-3,4-dicarboxylate is sourced from PubChem (CID 155291012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).