(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

C17H21NO5 — CID 7654011

IUPAC(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCC(=O)N2CCCC2)c1
InChIInChI=1S/C17H21NO5/c1-21-14-6-7-15(22-2)13(11-14)5-8-17(20)23-12-16(19)18-9-3-4-10-18/h5-8,11H,3-4,9-10,12H2,1-2H3/b8-5+
InChIKeyNVWLUNMWHJGBSM-VMPITWQZSA-N
MW319.36 g/mol
LogP1.88
Rot. Bonds6

About (2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate

(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 7654011) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
PubChem CID7654011
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(OC)c(/C=C/C(=O)OCC(=O)N2CCCC2)c1
InChIInChI=1S/C17H21NO5/c1-21-14-6-7-15(22-2)13(11-14)5-8-17(20)23-12-16(19)18-9-3-4-10-18/h5-8,11H,3-4,9-10,12H2,1-2H3/b8-5+
InChIKeyNVWLUNMWHJGBSM-VMPITWQZSA-N
XLogP1.88
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.88
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 (2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate (CID 7654011) is (2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is COc1ccc(OC)c(/C=C/C(=O)OCC(=O)N2CCCC2)c1.
What is the InChIKey of (2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is NVWLUNMWHJGBSM-VMPITWQZSA-N. The full InChI is InChI=1S/C17H21NO5/c1-21-14-6-7-15(22-2)13(11-14)5-8-17(20)23-12-16(19)18-9-3-4-10-18/h5-8,11H,3-4,9-10,12H2,1-2H3/b8-5+.
What are the key properties of (2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate?
(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 319.36 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7654011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).