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

C16H17NO5 — CID 122482181

IUPAC1-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
SMILESCC1(C)CNC(=O)C1OC(=O)/C=C/C(=O)Oc1ccccc1
InChIInChI=1S/C16H17NO5/c1-16(2)10-17-15(20)14(16)22-13(19)9-8-12(18)21-11-6-4-3-5-7-11/h3-9,14H,10H2,1-2H3,(H,17,20)/b9-8+
InChIKeyWGLHEIJGPNUDKL-CMDGGOBGSA-N
MW303.31 g/mol
LogP1.22
Rot. Bonds4

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

1-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate (PubChem CID 122482181) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
PubChem CID122482181
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name1-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate
SMILESCC1(C)CNC(=O)C1OC(=O)/C=C/C(=O)Oc1ccccc1
InChIInChI=1S/C16H17NO5/c1-16(2)10-17-15(20)14(16)22-13(19)9-8-12(18)21-11-6-4-3-5-7-11/h3-9,14H,10H2,1-2H3,(H,17,20)/b9-8+
InChIKeyWGLHEIJGPNUDKL-CMDGGOBGSA-N
XLogP1.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?
The IUPAC name of 1-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate (CID 122482181) is 1-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate.
What is the SMILES notation for 1-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?
The canonical SMILES for 1-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate is CC1(C)CNC(=O)C1OC(=O)/C=C/C(=O)Oc1ccccc1.
What is the InChIKey of 1-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?
The InChIKey is WGLHEIJGPNUDKL-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H17NO5/c1-16(2)10-17-15(20)14(16)22-13(19)9-8-12(18)21-11-6-4-3-5-7-11/h3-9,14H,10H2,1-2H3,(H,17,20)/b9-8+.
What are the key properties of 1-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate?
1-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate has a molecular weight of 303.31 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4,4-dimethyl-2-oxopyrrolidin-3-yl) 4-O-phenyl (E)-but-2-enedioate is sourced from PubChem (CID 122482181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).