benzyl 5-[4-(5-oxooxolan-2-yl)butyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

C19H23NO5 — CID 44580416

IUPACbenzyl 5-[4-(5-oxooxolan-2-yl)butyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESO=C1CCC(CCCCC2CC(C(=O)OCc3ccccc3)=NO2)O1
InChIInChI=1S/C19H23NO5/c21-18-11-10-15(24-18)8-4-5-9-16-12-17(20-25-16)19(22)23-13-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2
InChIKeyXZVLYDPTYMQASP-UHFFFAOYSA-N
MW345.39 g/mol
LogP3.14
Rot. Bonds8

About benzyl 5-[4-(5-oxooxolan-2-yl)butyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

benzyl 5-[4-(5-oxooxolan-2-yl)butyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 44580416) has the molecular formula C19H23NO5 and a molecular weight of 345.39 g/mol. Its IUPAC name is benzyl 5-[4-(5-oxooxolan-2-yl)butyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-[4-(5-oxooxolan-2-yl)butyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID44580416
Molecular FormulaC19H23NO5
Molecular Weight345.39 g/mol
Exact Mass345.16
IUPAC Namebenzyl 5-[4-(5-oxooxolan-2-yl)butyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESO=C1CCC(CCCCC2CC(C(=O)OCc3ccccc3)=NO2)O1
InChIInChI=1S/C19H23NO5/c21-18-11-10-15(24-18)8-4-5-9-16-12-17(20-25-16)19(22)23-13-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2
InChIKeyXZVLYDPTYMQASP-UHFFFAOYSA-N
XLogP3.14
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 5-[4-(5-oxooxolan-2-yl)butyl]-4,5-dihydro-1,2-oxazole-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-[4-(5-oxooxolan-2-yl)butyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of benzyl 5-[4-(5-oxooxolan-2-yl)butyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 44580416) is benzyl 5-[4-(5-oxooxolan-2-yl)butyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for benzyl 5-[4-(5-oxooxolan-2-yl)butyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for benzyl 5-[4-(5-oxooxolan-2-yl)butyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is O=C1CCC(CCCCC2CC(C(=O)OCc3ccccc3)=NO2)O1.
What is the InChIKey of benzyl 5-[4-(5-oxooxolan-2-yl)butyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is XZVLYDPTYMQASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5/c21-18-11-10-15(24-18)8-4-5-9-16-12-17(20-25-16)19(22)23-13-14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2.
What are the key properties of benzyl 5-[4-(5-oxooxolan-2-yl)butyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
benzyl 5-[4-(5-oxooxolan-2-yl)butyl]-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 345.39 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[4-(5-oxooxolan-2-yl)butyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 44580416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).