4-O-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate

C13H21NO7 — CID 72529781

IUPAC4-O-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate
SMILESCOCCN(CCOC)C(=O)COC(=O)C=CC(=O)OC
InChIInChI=1S/C13H21NO7/c1-18-8-6-14(7-9-19-2)11(15)10-21-13(17)5-4-12(16)20-3/h4-5H,6-10H2,1-3H3
InChIKeyQGNKMKDLVZCDLH-UHFFFAOYSA-N
MW303.31 g/mol
LogP-0.62
Rot. Bonds10

About 4-O-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate

4-O-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate (PubChem CID 72529781) has the molecular formula C13H21NO7 and a molecular weight of 303.31 g/mol. Its IUPAC name is 4-O-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate
PubChem CID72529781
Molecular FormulaC13H21NO7
Molecular Weight303.31 g/mol
Exact Mass303.13
IUPAC Name4-O-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate
SMILESCOCCN(CCOC)C(=O)COC(=O)C=CC(=O)OC
InChIInChI=1S/C13H21NO7/c1-18-8-6-14(7-9-19-2)11(15)10-21-13(17)5-4-12(16)20-3/h4-5H,6-10H2,1-3H3
InChIKeyQGNKMKDLVZCDLH-UHFFFAOYSA-N
XLogP-0.62
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-O-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate with MolForge

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Related Compounds

4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
2-ethoxy-N,N-bis(2-methoxyethyl)acetamide
CID 60636441
2-[[2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxyacetyl]-methylamino]acetic acid
CID 46179361
4-O-[2-[cyclopropyl(methyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate
CID 123792522
4-O-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate;4-O-[2-[bis(2-propan-2-yloxyethyl)amino]-2-oxoethyl] 1-O-methyl (E)-but-2-enedioate
CID 145086153
(E)-4-[3-[bis(2-methoxyethyl)amino]-2-hydroxy-3-oxopropoxy]-4-oxobut-2-enoic acid
CID 122664262
4-O-(2-aminoethyl) 1-O-methyl (E)-but-2-enedioate;hydrochloride
CID 176697469
4-O-[(Z)-4-ethoxy-4-oxobut-2-enoyl] 1-O-methyl (Z)-but-2-enedioate
CID 87630975
bis(3-methoxypropyl) (Z)-but-2-enedioate
CID 87255789
CID 160615105
CID 160615105
1-O-methyl 4-O-[2-oxo-2-tri(propan-2-yl)silyloxyethyl] but-2-enedioate
CID 91372829
bis[2-[bis(2-ethoxyethyl)amino]-2-oxoethyl] (E)-2-methylbut-2-enedioate
CID 57497949

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate (CID 72529781) is 4-O-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate is COCCN(CCOC)C(=O)COC(=O)C=CC(=O)OC.
What is the InChIKey of 4-O-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate?
The InChIKey is QGNKMKDLVZCDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO7/c1-18-8-6-14(7-9-19-2)11(15)10-21-13(17)5-4-12(16)20-3/h4-5H,6-10H2,1-3H3.
What are the key properties of 4-O-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate?
4-O-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate has a molecular weight of 303.31 g/mol, XLogP of -0.62, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 1-O-methyl but-2-enedioate is sourced from PubChem (CID 72529781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).