2-aminoethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate

C8H13NO5 — CID 89434638

IUPAC2-aminoethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
SMILESCC1(C(=O)OCCN)COC(=O)OC1
InChIInChI=1S/C8H13NO5/c1-8(6(10)12-3-2-9)4-13-7(11)14-5-8/h2-5,9H2,1H3
InChIKeyMKYHVRJHMXCHPG-UHFFFAOYSA-N
MW203.19 g/mol
LogP-0.34
Rot. Bonds3

About 2-aminoethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate

2-aminoethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate (PubChem CID 89434638) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is 2-aminoethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name2-aminoethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
PubChem CID89434638
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name2-aminoethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
SMILESCC1(C(=O)OCCN)COC(=O)OC1
InChIInChI=1S/C8H13NO5/c1-8(6(10)12-3-2-9)4-13-7(11)14-5-8/h2-5,9H2,1H3
InChIKeyMKYHVRJHMXCHPG-UHFFFAOYSA-N
XLogP-0.34
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methoxyethoxy)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 59608821
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 118944076
2-(2-ethoxyethoxy)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 175304446
3-chloropropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;5-methyl-2-oxo-1,3-dioxane-5-carbonyl chloride;5-methyl-2-oxo-1,3-dioxane-5-carboxylic acid
CID 157169140
(4-tert-butylphenyl)methyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 167311069
[4-(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxycyclohexyl] 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 102303855
1,3-bis(5-methyl-2-oxo-1,3-dioxan-5-yl)propane-1,3-dione
CID 54321585
prop-2-en-1-ol;prop-2-enyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;bis(1-tritiopropane)
CID 159790585
benzyl-dimethyl-[(5-methyl-2-oxo-1,3-dioxane-5-carbonyl)oxymethyl]azanium
CID 140942794
(2,3,5,6-tetrafluoro-4-propylphenyl) 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 144589045
(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl carbonochloridate
CID 58498495
ethyl 2-(hydroxymethyl)-2-methyl-3-(3-methylbutoxycarbonyloxy)propanoate;ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;methane;3-methylbutan-1-ol
CID 159856778

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The IUPAC name of 2-aminoethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate (CID 89434638) is 2-aminoethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate.
What is the SMILES notation for 2-aminoethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The canonical SMILES for 2-aminoethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate is CC1(C(=O)OCCN)COC(=O)OC1.
What is the InChIKey of 2-aminoethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The InChIKey is MKYHVRJHMXCHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c1-8(6(10)12-3-2-9)4-13-7(11)14-5-8/h2-5,9H2,1H3.
What are the key properties of 2-aminoethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
2-aminoethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate has a molecular weight of 203.19 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 89434638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).