4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate

C15H21NO7 — CID 122482420

IUPAC4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
SMILESCC(C)C(=O)OCOC(=O)/C=C/C(=O)OC1C(=O)NCC1(C)C
InChIInChI=1S/C15H21NO7/c1-9(2)14(20)22-8-21-10(17)5-6-11(18)23-12-13(19)16-7-15(12,3)4/h5-6,9,12H,7-8H2,1-4H3,(H,16,19)/b6-5+
InChIKeyDIHMBQGGYCYZFL-AATRIKPKSA-N
MW327.33 g/mol
LogP0.31
Rot. Bonds6

About 4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate

4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate (PubChem CID 122482420) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is 4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
PubChem CID122482420
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate
SMILESCC(C)C(=O)OCOC(=O)/C=C/C(=O)OC1C(=O)NCC1(C)C
InChIInChI=1S/C15H21NO7/c1-9(2)14(20)22-8-21-10(17)5-6-11(18)23-12-13(19)16-7-15(12,3)4/h5-6,9,12H,7-8H2,1-4H3,(H,16,19)/b6-5+
InChIKeyDIHMBQGGYCYZFL-AATRIKPKSA-N
XLogP0.31
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
The IUPAC name of 4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate (CID 122482420) is 4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate.
What is the SMILES notation for 4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
The canonical SMILES for 4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate is CC(C)C(=O)OCOC(=O)/C=C/C(=O)OC1C(=O)NCC1(C)C.
What is the InChIKey of 4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
The InChIKey is DIHMBQGGYCYZFL-AATRIKPKSA-N. The full InChI is InChI=1S/C15H21NO7/c1-9(2)14(20)22-8-21-10(17)5-6-11(18)23-12-13(19)16-7-15(12,3)4/h5-6,9,12H,7-8H2,1-4H3,(H,16,19)/b6-5+.
What are the key properties of 4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate?
4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate has a molecular weight of 327.33 g/mol, XLogP of 0.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 1-O-(2-methylpropanoyloxymethyl) (E)-but-2-enedioate is sourced from PubChem (CID 122482420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).