1-O-methyl 2-O-(methylaminomethyl) oxalate

C5H9NO4 — CID 130373394

IUPAC1-O-methyl 2-O-(methylaminomethyl) oxalate
SMILESCNCOC(=O)C(=O)OC
InChIInChI=1S/C5H9NO4/c1-6-3-10-5(8)4(7)9-2/h6H,3H2,1-2H3
InChIKeyRHXDANMQBAYQSY-UHFFFAOYSA-N
MW147.13 g/mol
LogP-1.12
Rot. Bonds2

About 1-O-methyl 2-O-(methylaminomethyl) oxalate

1-O-methyl 2-O-(methylaminomethyl) oxalate (PubChem CID 130373394) has the molecular formula C5H9NO4 and a molecular weight of 147.13 g/mol. Its IUPAC name is 1-O-methyl 2-O-(methylaminomethyl) oxalate.

Molecular Properties

Compound Name1-O-methyl 2-O-(methylaminomethyl) oxalate
PubChem CID130373394
Molecular FormulaC5H9NO4
Molecular Weight147.13 g/mol
Exact Mass147.05
IUPAC Name1-O-methyl 2-O-(methylaminomethyl) oxalate
SMILESCNCOC(=O)C(=O)OC
InChIInChI=1S/C5H9NO4/c1-6-3-10-5(8)4(7)9-2/h6H,3H2,1-2H3
InChIKeyRHXDANMQBAYQSY-UHFFFAOYSA-N
XLogP-1.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

dimethyl oxalate
CID 11120
dimethyl oxalate;hydrochloride
CID 172754902
methylaminomethyl 3-oxobutanoate
CID 59862131
1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate
CID 155640793
1-O-ethyl 3-O-methyl 2-oxopropanedioate
CID 547672
methyl (E)-2-(hydroxymethyl)but-2-enoate
CID 14564319
2-O-(ethylamino) 1-O-methyl oxalate
CID 121410359
methyl 3-amino-2-propan-2-ylidenepentanoate
CID 141382793
tetramethyl (4Z)-2,7-dimethylocta-2,4,6-triene-2,3,4,5-tetracarboxylate
CID 100993196
dimethyl (E)-2,3-dihydroxybut-2-enedioate
CID 54699194
dimethyl 2,3-dihydroxybut-2-enedioate
CID 54697656
methylaminomethyl 3-ethylpyrrolidine-1-carboxylate
CID 171073093

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-(methylaminomethyl) oxalate?
The IUPAC name of 1-O-methyl 2-O-(methylaminomethyl) oxalate (CID 130373394) is 1-O-methyl 2-O-(methylaminomethyl) oxalate.
What is the SMILES notation for 1-O-methyl 2-O-(methylaminomethyl) oxalate?
The canonical SMILES for 1-O-methyl 2-O-(methylaminomethyl) oxalate is CNCOC(=O)C(=O)OC.
What is the InChIKey of 1-O-methyl 2-O-(methylaminomethyl) oxalate?
The InChIKey is RHXDANMQBAYQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4/c1-6-3-10-5(8)4(7)9-2/h6H,3H2,1-2H3.
What are the key properties of 1-O-methyl 2-O-(methylaminomethyl) oxalate?
1-O-methyl 2-O-(methylaminomethyl) oxalate has a molecular weight of 147.13 g/mol, XLogP of -1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-(methylaminomethyl) oxalate is sourced from PubChem (CID 130373394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).