[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate

C20H21NO6 — CID 1256400

IUPAC[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC[C@@H]2CC(c3ccccc3)=NO2)cc(OC)c1OC
InChIInChI=1S/C20H21NO6/c1-23-17-9-14(10-18(24-2)19(17)25-3)20(22)26-12-15-11-16(21-27-15)13-7-5-4-6-8-13/h4-10,15H,11-12H2,1-3H3/t15-/m0/s1
InChIKeyRGIKVTGMOHMRRQ-HNNXBMFYSA-N
MW371.39 g/mol
LogP3.06
Rot. Bonds7

About [(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate

[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate (PubChem CID 1256400) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is [(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate
PubChem CID1256400
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OC[C@@H]2CC(c3ccccc3)=NO2)cc(OC)c1OC
InChIInChI=1S/C20H21NO6/c1-23-17-9-14(10-18(24-2)19(17)25-3)20(22)26-12-15-11-16(21-27-15)13-7-5-4-6-8-13/h4-10,15H,11-12H2,1-3H3/t15-/m0/s1
InChIKeyRGIKVTGMOHMRRQ-HNNXBMFYSA-N
XLogP3.06
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate 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 [(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate?
The IUPAC name of [(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate (CID 1256400) is [(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OC[C@@H]2CC(c3ccccc3)=NO2)cc(OC)c1OC.
What is the InChIKey of [(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate?
The InChIKey is RGIKVTGMOHMRRQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-23-17-9-14(10-18(24-2)19(17)25-3)20(22)26-12-15-11-16(21-27-15)13-7-5-4-6-8-13/h4-10,15H,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of [(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate?
[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate has a molecular weight of 371.39 g/mol, XLogP of 3.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 1256400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).