phenyl 2-[(2S,4E)-4-(dimethylaminomethylidene)-5-oxooxolan-2-yl]acetate

C15H17NO4 — CID 10802341

IUPACphenyl 2-[(2S,4E)-4-(dimethylaminomethylidene)-5-oxooxolan-2-yl]acetate
SMILESCN(C)/C=C1\C[C@@H](CC(=O)Oc2ccccc2)OC1=O
InChIInChI=1S/C15H17NO4/c1-16(2)10-11-8-13(20-15(11)18)9-14(17)19-12-6-4-3-5-7-12/h3-7,10,13H,8-9H2,1-2H3/b11-10+/t13-/m0/s1
InChIKeyGFEBMWFUQSHJAR-NHAQELONSA-N
MW275.30 g/mol
LogP1.74
Rot. Bonds4

About phenyl 2-[(2S,4E)-4-(dimethylaminomethylidene)-5-oxooxolan-2-yl]acetate

phenyl 2-[(2S,4E)-4-(dimethylaminomethylidene)-5-oxooxolan-2-yl]acetate (PubChem CID 10802341) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is phenyl 2-[(2S,4E)-4-(dimethylaminomethylidene)-5-oxooxolan-2-yl]acetate.

Molecular Properties

Compound Namephenyl 2-[(2S,4E)-4-(dimethylaminomethylidene)-5-oxooxolan-2-yl]acetate
PubChem CID10802341
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Namephenyl 2-[(2S,4E)-4-(dimethylaminomethylidene)-5-oxooxolan-2-yl]acetate
SMILESCN(C)/C=C1\C[C@@H](CC(=O)Oc2ccccc2)OC1=O
InChIInChI=1S/C15H17NO4/c1-16(2)10-11-8-13(20-15(11)18)9-14(17)19-12-6-4-3-5-7-12/h3-7,10,13H,8-9H2,1-2H3/b11-10+/t13-/m0/s1
InChIKeyGFEBMWFUQSHJAR-NHAQELONSA-N
XLogP1.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze phenyl 2-[(2S,4E)-4-(dimethylaminomethylidene)-5-oxooxolan-2-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(2S,4E)-4-(dimethylaminomethylidene)-5-oxooxolan-2-yl]acetate?
The IUPAC name of phenyl 2-[(2S,4E)-4-(dimethylaminomethylidene)-5-oxooxolan-2-yl]acetate (CID 10802341) is phenyl 2-[(2S,4E)-4-(dimethylaminomethylidene)-5-oxooxolan-2-yl]acetate.
What is the SMILES notation for phenyl 2-[(2S,4E)-4-(dimethylaminomethylidene)-5-oxooxolan-2-yl]acetate?
The canonical SMILES for phenyl 2-[(2S,4E)-4-(dimethylaminomethylidene)-5-oxooxolan-2-yl]acetate is CN(C)/C=C1\C[C@@H](CC(=O)Oc2ccccc2)OC1=O.
What is the InChIKey of phenyl 2-[(2S,4E)-4-(dimethylaminomethylidene)-5-oxooxolan-2-yl]acetate?
The InChIKey is GFEBMWFUQSHJAR-NHAQELONSA-N. The full InChI is InChI=1S/C15H17NO4/c1-16(2)10-11-8-13(20-15(11)18)9-14(17)19-12-6-4-3-5-7-12/h3-7,10,13H,8-9H2,1-2H3/b11-10+/t13-/m0/s1.
What are the key properties of phenyl 2-[(2S,4E)-4-(dimethylaminomethylidene)-5-oxooxolan-2-yl]acetate?
phenyl 2-[(2S,4E)-4-(dimethylaminomethylidene)-5-oxooxolan-2-yl]acetate has a molecular weight of 275.30 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(2S,4E)-4-(dimethylaminomethylidene)-5-oxooxolan-2-yl]acetate is sourced from PubChem (CID 10802341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).