4-O-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] 1-O-methyl but-2-enedioate

C11H18N2O5 — CID 72529773

IUPAC4-O-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCC(=O)NCCN(C)C
InChIInChI=1S/C11H18N2O5/c1-13(2)7-6-12-9(14)8-18-11(16)5-4-10(15)17-3/h4-5H,6-8H2,1-3H3,(H,12,14)
InChIKeyFJAUTPCOSXBHRF-UHFFFAOYSA-N
MW258.27 g/mol
LogP-1.06
Rot. Bonds7

About 4-O-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] 1-O-methyl but-2-enedioate

4-O-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] 1-O-methyl but-2-enedioate (PubChem CID 72529773) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is 4-O-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] 1-O-methyl but-2-enedioate
PubChem CID72529773
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name4-O-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCC(=O)NCCN(C)C
InChIInChI=1S/C11H18N2O5/c1-13(2)7-6-12-9(14)8-18-11(16)5-4-10(15)17-3/h4-5H,6-8H2,1-3H3,(H,12,14)
InChIKeyFJAUTPCOSXBHRF-UHFFFAOYSA-N
XLogP-1.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] 1-O-methyl but-2-enedioate (CID 72529773) is 4-O-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] 1-O-methyl but-2-enedioate is COC(=O)C=CC(=O)OCC(=O)NCCN(C)C.
What is the InChIKey of 4-O-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] 1-O-methyl but-2-enedioate?
The InChIKey is FJAUTPCOSXBHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-13(2)7-6-12-9(14)8-18-11(16)5-4-10(15)17-3/h4-5H,6-8H2,1-3H3,(H,12,14).
What are the key properties of 4-O-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] 1-O-methyl but-2-enedioate?
4-O-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] 1-O-methyl but-2-enedioate has a molecular weight of 258.27 g/mol, XLogP of -1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl] 1-O-methyl but-2-enedioate is sourced from PubChem (CID 72529773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).