benzyl 5-oxo-4-(2-oxo-2-phenacyloxyethyl)-1,3-oxazolidine-3-carboxylate

C21H19NO7 — CID 652362

IUPACbenzyl 5-oxo-4-(2-oxo-2-phenacyloxyethyl)-1,3-oxazolidine-3-carboxylate
SMILESO=C(CC1C(=O)OCN1C(=O)OCc1ccccc1)OCC(=O)c1ccccc1
InChIInChI=1S/C21H19NO7/c23-18(16-9-5-2-6-10-16)13-27-19(24)11-17-20(25)29-14-22(17)21(26)28-12-15-7-3-1-4-8-15/h1-10,17H,11-14H2
InChIKeyXBDNJCANVCWLIV-UHFFFAOYSA-N
MW397.38 g/mol
LogP2.32
Rot. Bonds7

About benzyl 5-oxo-4-(2-oxo-2-phenacyloxyethyl)-1,3-oxazolidine-3-carboxylate

benzyl 5-oxo-4-(2-oxo-2-phenacyloxyethyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 652362) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is benzyl 5-oxo-4-(2-oxo-2-phenacyloxyethyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-oxo-4-(2-oxo-2-phenacyloxyethyl)-1,3-oxazolidine-3-carboxylate
PubChem CID652362
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Namebenzyl 5-oxo-4-(2-oxo-2-phenacyloxyethyl)-1,3-oxazolidine-3-carboxylate
SMILESO=C(CC1C(=O)OCN1C(=O)OCc1ccccc1)OCC(=O)c1ccccc1
InChIInChI=1S/C21H19NO7/c23-18(16-9-5-2-6-10-16)13-27-19(24)11-17-20(25)29-14-22(17)21(26)28-12-15-7-3-1-4-8-15/h1-10,17H,11-14H2
InChIKeyXBDNJCANVCWLIV-UHFFFAOYSA-N
XLogP2.32
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 5-oxo-4-(2-oxo-2-phenacyloxyethyl)-1,3-oxazolidine-3-carboxylate 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 benzyl 5-oxo-4-(2-oxo-2-phenacyloxyethyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl 5-oxo-4-(2-oxo-2-phenacyloxyethyl)-1,3-oxazolidine-3-carboxylate (CID 652362) is benzyl 5-oxo-4-(2-oxo-2-phenacyloxyethyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl 5-oxo-4-(2-oxo-2-phenacyloxyethyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl 5-oxo-4-(2-oxo-2-phenacyloxyethyl)-1,3-oxazolidine-3-carboxylate is O=C(CC1C(=O)OCN1C(=O)OCc1ccccc1)OCC(=O)c1ccccc1.
What is the InChIKey of benzyl 5-oxo-4-(2-oxo-2-phenacyloxyethyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is XBDNJCANVCWLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7/c23-18(16-9-5-2-6-10-16)13-27-19(24)11-17-20(25)29-14-22(17)21(26)28-12-15-7-3-1-4-8-15/h1-10,17H,11-14H2.
What are the key properties of benzyl 5-oxo-4-(2-oxo-2-phenacyloxyethyl)-1,3-oxazolidine-3-carboxylate?
benzyl 5-oxo-4-(2-oxo-2-phenacyloxyethyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 397.38 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-oxo-4-(2-oxo-2-phenacyloxyethyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 652362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).