1-O-methyl 4-O-(1-methyl-5-oxopyrrolidin-2-yl) (E)-but-2-enedioate

C10H13NO5 — CID 122480503

IUPAC1-O-methyl 4-O-(1-methyl-5-oxopyrrolidin-2-yl) (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC1CCC(=O)N1C
InChIInChI=1S/C10H13NO5/c1-11-7(12)3-4-8(11)16-10(14)6-5-9(13)15-2/h5-6,8H,3-4H2,1-2H3/b6-5+
InChIKeyDDOJMAFLEIKMMQ-AATRIKPKSA-N
MW227.22 g/mol
LogP-0.16
Rot. Bonds3

About 1-O-methyl 4-O-(1-methyl-5-oxopyrrolidin-2-yl) (E)-but-2-enedioate

1-O-methyl 4-O-(1-methyl-5-oxopyrrolidin-2-yl) (E)-but-2-enedioate (PubChem CID 122480503) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 1-O-methyl 4-O-(1-methyl-5-oxopyrrolidin-2-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-(1-methyl-5-oxopyrrolidin-2-yl) (E)-but-2-enedioate
PubChem CID122480503
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name1-O-methyl 4-O-(1-methyl-5-oxopyrrolidin-2-yl) (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC1CCC(=O)N1C
InChIInChI=1S/C10H13NO5/c1-11-7(12)3-4-8(11)16-10(14)6-5-9(13)15-2/h5-6,8H,3-4H2,1-2H3/b6-5+
InChIKeyDDOJMAFLEIKMMQ-AATRIKPKSA-N
XLogP-0.16
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-O-methyl 4-O-(1-methyl-5-oxopyrrolidin-2-yl) (E)-but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-(1-methyl-5-oxopyrrolidin-2-yl) (E)-but-2-enedioate (CID 122480503) is 1-O-methyl 4-O-(1-methyl-5-oxopyrrolidin-2-yl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-(1-methyl-5-oxopyrrolidin-2-yl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-(1-methyl-5-oxopyrrolidin-2-yl) (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OC1CCC(=O)N1C.
What is the InChIKey of 1-O-methyl 4-O-(1-methyl-5-oxopyrrolidin-2-yl) (E)-but-2-enedioate?
The InChIKey is DDOJMAFLEIKMMQ-AATRIKPKSA-N. The full InChI is InChI=1S/C10H13NO5/c1-11-7(12)3-4-8(11)16-10(14)6-5-9(13)15-2/h5-6,8H,3-4H2,1-2H3/b6-5+.
What are the key properties of 1-O-methyl 4-O-(1-methyl-5-oxopyrrolidin-2-yl) (E)-but-2-enedioate?
1-O-methyl 4-O-(1-methyl-5-oxopyrrolidin-2-yl) (E)-but-2-enedioate has a molecular weight of 227.22 g/mol, XLogP of -0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(1-methyl-5-oxopyrrolidin-2-yl) (E)-but-2-enedioate is sourced from PubChem (CID 122480503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).