1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate

C16H24N2O6 — CID 122482172

IUPAC1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC1CCNC1=O)OCCCCN1CCOCC1
InChIInChI=1S/C16H24N2O6/c19-14(3-4-15(20)24-13-5-6-17-16(13)21)23-10-2-1-7-18-8-11-22-12-9-18/h3-4,13H,1-2,5-12H2,(H,17,21)/b4-3+
InChIKeyMWSMGHXNIJGQMC-ONEGZZNKSA-N
MW340.38 g/mol
LogP-0.37
Rot. Bonds8

About 1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate

1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate (PubChem CID 122482172) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
PubChem CID122482172
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Name1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC1CCNC1=O)OCCCCN1CCOCC1
InChIInChI=1S/C16H24N2O6/c19-14(3-4-15(20)24-13-5-6-17-16(13)21)23-10-2-1-7-18-8-11-22-12-9-18/h3-4,13H,1-2,5-12H2,(H,17,21)/b4-3+
InChIKeyMWSMGHXNIJGQMC-ONEGZZNKSA-N
XLogP-0.37
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate?
The IUPAC name of 1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate (CID 122482172) is 1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate is O=C(/C=C/C(=O)OC1CCNC1=O)OCCCCN1CCOCC1.
What is the InChIKey of 1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate?
The InChIKey is MWSMGHXNIJGQMC-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H24N2O6/c19-14(3-4-15(20)24-13-5-6-17-16(13)21)23-10-2-1-7-18-8-11-22-12-9-18/h3-4,13H,1-2,5-12H2,(H,17,21)/b4-3+.
What are the key properties of 1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate?
1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate has a molecular weight of 340.38 g/mol, XLogP of -0.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-morpholin-4-ylbutyl) 4-O-(2-oxopyrrolidin-3-yl) (E)-but-2-enedioate is sourced from PubChem (CID 122482172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).