benzyl (2S,3R)-6-(2-ethoxy-2-oxoethyl)-2,3-diphenyl-2,3-dihydro-1,4-oxazine-4-carboxylate

C28H27NO5 — CID 11442480

IUPACbenzyl (2S,3R)-6-(2-ethoxy-2-oxoethyl)-2,3-diphenyl-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILESCCOC(=O)CC1=CN(C(=O)OCc2ccccc2)[C@H](c2ccccc2)[C@H](c2ccccc2)O1
InChIInChI=1S/C28H27NO5/c1-2-32-25(30)18-24-19-29(28(31)33-20-21-12-6-3-7-13-21)26(22-14-8-4-9-15-22)27(34-24)23-16-10-5-11-17-23/h3-17,19,26-27H,2,18,20H2,1H3/t26-,27+/m1/s1
InChIKeyKXCQCXZXQUQBGS-SXOMAYOGSA-N
MW457.53 g/mol
LogP5.93
Rot. Bonds7

About benzyl (2S,3R)-6-(2-ethoxy-2-oxoethyl)-2,3-diphenyl-2,3-dihydro-1,4-oxazine-4-carboxylate

benzyl (2S,3R)-6-(2-ethoxy-2-oxoethyl)-2,3-diphenyl-2,3-dihydro-1,4-oxazine-4-carboxylate (PubChem CID 11442480) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is benzyl (2S,3R)-6-(2-ethoxy-2-oxoethyl)-2,3-diphenyl-2,3-dihydro-1,4-oxazine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-6-(2-ethoxy-2-oxoethyl)-2,3-diphenyl-2,3-dihydro-1,4-oxazine-4-carboxylate
PubChem CID11442480
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Namebenzyl (2S,3R)-6-(2-ethoxy-2-oxoethyl)-2,3-diphenyl-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILESCCOC(=O)CC1=CN(C(=O)OCc2ccccc2)[C@H](c2ccccc2)[C@H](c2ccccc2)O1
InChIInChI=1S/C28H27NO5/c1-2-32-25(30)18-24-19-29(28(31)33-20-21-12-6-3-7-13-21)26(22-14-8-4-9-15-22)27(34-24)23-16-10-5-11-17-23/h3-17,19,26-27H,2,18,20H2,1H3/t26-,27+/m1/s1
InChIKeyKXCQCXZXQUQBGS-SXOMAYOGSA-N
XLogP5.93
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (2S,3R)-6-(2-ethoxy-2-oxoethyl)-2,3-diphenyl-2,3-dihydro-1,4-oxazine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl (2S,3R)-6-[tert-butyl(dimethyl)silyl]oxy-2,3-diphenyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 11954744
benzyl (2R,5R,6S)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-ethoxy-2-oxoethyl)-5,6-diphenylmorpholine-4-carboxylate
CID 11421945
6-O-benzyl 3-O-ethyl (1R,2S,4R,5S,7R)-2,4-dimethyl-7-phenyl-3,6-diazatricyclo[3.2.0.02,4]heptane-3,6-dicarboxylate
CID 23259378
benzyl 3-amino-3-(2-ethoxy-2-oxoethyl)azetidine-1-carboxylate
CID 90202541
ethyl 2-phenylacetate
CID 7590
benzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11202040
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
benzyl 4-amino-4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate;hydrochloride
CID 70136146
ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate
CID 10875824
1-O-benzyl 3-O-ethyl 2-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1,3-dicarboxylate
CID 67793290
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-6-(2-ethoxy-2-oxoethyl)-2,3-diphenyl-2,3-dihydro-1,4-oxazine-4-carboxylate?
The IUPAC name of benzyl (2S,3R)-6-(2-ethoxy-2-oxoethyl)-2,3-diphenyl-2,3-dihydro-1,4-oxazine-4-carboxylate (CID 11442480) is benzyl (2S,3R)-6-(2-ethoxy-2-oxoethyl)-2,3-diphenyl-2,3-dihydro-1,4-oxazine-4-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-6-(2-ethoxy-2-oxoethyl)-2,3-diphenyl-2,3-dihydro-1,4-oxazine-4-carboxylate?
The canonical SMILES for benzyl (2S,3R)-6-(2-ethoxy-2-oxoethyl)-2,3-diphenyl-2,3-dihydro-1,4-oxazine-4-carboxylate is CCOC(=O)CC1=CN(C(=O)OCc2ccccc2)[C@H](c2ccccc2)[C@H](c2ccccc2)O1.
What is the InChIKey of benzyl (2S,3R)-6-(2-ethoxy-2-oxoethyl)-2,3-diphenyl-2,3-dihydro-1,4-oxazine-4-carboxylate?
The InChIKey is KXCQCXZXQUQBGS-SXOMAYOGSA-N. The full InChI is InChI=1S/C28H27NO5/c1-2-32-25(30)18-24-19-29(28(31)33-20-21-12-6-3-7-13-21)26(22-14-8-4-9-15-22)27(34-24)23-16-10-5-11-17-23/h3-17,19,26-27H,2,18,20H2,1H3/t26-,27+/m1/s1.
What are the key properties of benzyl (2S,3R)-6-(2-ethoxy-2-oxoethyl)-2,3-diphenyl-2,3-dihydro-1,4-oxazine-4-carboxylate?
benzyl (2S,3R)-6-(2-ethoxy-2-oxoethyl)-2,3-diphenyl-2,3-dihydro-1,4-oxazine-4-carboxylate has a molecular weight of 457.53 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-6-(2-ethoxy-2-oxoethyl)-2,3-diphenyl-2,3-dihydro-1,4-oxazine-4-carboxylate is sourced from PubChem (CID 11442480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).